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1H-Azepine-1-carboxamide, N-(3-((((hexahydro-2-oxo-1H-azepin-1-yl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)hexahydro-2-oxo-

PubChem CID
91960
Structure
1H-Azepine-1-carboxamide, N-(3-((((hexahydro-2-oxo-1H-azepin-1-yl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)hexahydro-2-oxo-_small.png
1H-Azepine-1-carboxamide, N-(3-((((hexahydro-2-oxo-1H-azepin-1-yl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)hexahydro-2-oxo-_3D_Structure.png
Molecular Formula
Synonyms
  • 1FJT8579PA
  • 1H-Azepine-1-carboxamide, N-(3-((((hexahydro-2-oxo-1H-azepin-1-yl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)hexahydro-2-oxo-
  • N-(3-(((((Hexahydro-2-oxo-1H-azepin)-1-yl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)hexahydro-2-oxo-1H-azepine-1-carboxamide
  • 1-((1-Aza-2-oxocyclohept-1-yl)carbonylaminomethyl)-3-((1-aza-2-oxocyclohept-1-yl)carbonylamino)-1,5,5-trimethylcyclohexane
  • Hexahydro-N-(3-((((hexahydro-2-oxo-1H-azepin-1-yl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)-2-oxo-1H-azepine-1-carboxamide
Molecular Weight
448.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1H-Azepine-1-carboxamide, N-(3-((((hexahydro-2-oxo-1H-azepin-1-yl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)hexahydro-2-oxo-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-oxo-N-[[1,3,3-trimethyl-5-[(2-oxoazepane-1-carbonyl)amino]cyclohexyl]methyl]azepane-1-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C24H40N4O4/c1-23(2)14-18(26-22(32)28-13-9-5-7-11-20(28)30)15-24(3,16-23)17-25-21(31)27-12-8-4-6-10-19(27)29/h18H,4-17H2,1-3H3,(H,25,31)(H,26,32)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

OUXZKCYUOAUYIV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1(CC(CC(C1)(C)CNC(=O)N2CCCCCC2=O)NC(=O)N3CCCCCC3=O)C
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C24H40N4O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

55954-19-3

2.3.2 Deprecated CAS

42912-25-4

2.3.3 UNII

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
448.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
448.30495577 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
448.30495577 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
98.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
32
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
738
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

Liquid

4 Spectral Information

4.1 IR Spectra

4.1.1 FTIR Spectra

1 of 2
Technique
Capillary film on CsI
Source of Spectrum
Spectra and properties provided by Professor Doctor Dieter O. Hummel
Source of Sample
Basf Farben + Fasern AG, Muenster (Laboratory Preparation E. Knappe)
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Technique
Capillary film on CsI
Source of Sample
BASF
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Use and Manufacturing

7.1 Uses

7.1.1 Industry Uses

Intermediates

7.2 U.S. Production

Aggregated Product Volume

2019: <1,000,000 lb

2018: 1,000,000 lb - <20,000,000 lb

2017: 1,000,000 lb - <20,000,000 lb

2016: 1,000,000 lb - <20,000,000 lb

7.3 General Manufacturing Information

Industry Processing Sectors
Paint and Coating Manufacturing
EPA TSCA Commercial Activity Status
1H-Azepine-1-carboxamide, N-[3-[[[(hexahydro-2-oxo-1H-azepin-1-yl)carbonyl]amino]methyl]-3,5,5-trimethylcyclohexyl]hexahydro-2-oxo-: ACTIVE

8 Safety and Hazards

8.1 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 1H-Azepine-1-carboxamide, N-[3-[[[(hexahydro-2-oxo-1H-azepin-1-yl)carbonyl]amino]methyl]-3,5,5-trimethylcyclohexyl]hexahydro-2-oxo-
New Zealand EPA Inventory of Chemical Status
1H-Azepine-1-carboxamide, N-3-(hexahydro-2-oxo-1H-azepin-1-yl)carbonylaminomethyl-3,5,5-trimethylcyclohexylhexahydro-2-oxo-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

9 Literature

9.1 Consolidated References

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

11 Classification

11.1 ChemIDplus

11.2 NORMAN Suspect List Exchange Classification

11.3 EPA DSSTox Classification

11.4 EPA TSCA and CDR Classification

11.5 EPA Substance Registry Services Tree

11.6 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
    1H-Azepine-1-carboxamide, N-[3-[[[(hexahydro-2-oxo-1H-azepin-1-yl)carbonyl]amino]methyl]-3,5,5-trimethylcyclohexyl]hexahydro-2-oxo-
    https://services.industrialchemicals.gov.au/search-inventory/
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    ε-Caprolactam-isophorone diisocyanate adduct (2:1)
    https://commonchemistry.cas.org/detail?cas_rn=55954-19-3
  3. ChemIDplus
    N-(3-(((((Hexahydro-2-oxo-1H-azepin)-1-yl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)hexahydro-2-oxo-1H-azepine-1-carboxamide
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0055954193
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemical Data Reporting (CDR)
    LICENSE
    The U.S. Government retains a nonexclusive, royalty-free license to publish or reproduce these documents, or allow others to do so, for U.S. Government purposes. These documents may be freely distributed and used for non-commercial, scientific and educational purposes.
    https://www.epa.gov/web-policies-and-procedures/epa-disclaimers#copyright
    1H-Azepine-1-carboxamide, N-[3-[[[(hexahydro-2-oxo-1H-azepin-1-yl)carbonyl]amino]methyl]-3,5,5-trimethylcyclohexyl]hexahydro-2-oxo-
    https://www.epa.gov/chemical-data-reporting
  5. EPA Chemicals under the TSCA
    1H-Azepine-1-carboxamide, N-[3-[[[(hexahydro-2-oxo-1H-azepin-1-yl)carbonyl]amino]methyl]-3,5,5-trimethylcyclohexyl]hexahydro-2-oxo-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  6. EPA DSSTox
    1H-Azepine-1-carboxamide, N-[3-[[[(hexahydro-2-oxo-1H-azepin-1-yl)carbonyl]amino]methyl]-3,5,5-trimethylcyclohexyl]hexahydro-2-oxo-
    https://comptox.epa.gov/dashboard/DTXSID7029376
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  7. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    N-(3-(((((HEXAHYDRO-2-OXO-1H-AZEPIN)-1-YL)CARBONYL)AMINO)METHYL)-3,5,5-TRIMETHYLCYCLOHEXYL)HEXAHYDRO-2-OXO-1H-AZEPINE-1-CARBOXAMIDE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1FJT8579PA
  8. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
    1H-Azepine-1-carboxamide, N-3-(hexahydro-2-oxo-1H-azepin-1-yl)carbonylaminomethyl-3,5,5-trimethylcyclohexylhexahydro-2-oxo-
    https://www.epa.govt.nz/industry-areas/hazardous-substances/guidance-for-importers-and-manufacturers/hazardous-substances-databases/
  9. Japan Chemical Substance Dictionary (Nikkaji)
  10. SpectraBase
    Isophorone diisocyanate-epsilon-caprolactam adduct (the formula is idealized)
    https://spectrabase.com/spectrum/JUor8msZc2g
    Isophoronediisocyanate-caprolactam adduct (the structure is idealized)
    https://spectrabase.com/spectrum/7FlueHsvawD
  11. Wikidata
    N-(3-(((((hexahydro-2-oxo-1H-azepin)-1-yl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)hexahydro-2-oxo-1H-azepine-1-carboxamide
    https://www.wikidata.org/wiki/Q27252359
  12. PubChem
  13. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  14. EPA Substance Registry Services
  15. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  16. PATENTSCOPE (WIPO)
CONTENTS