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
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
Chemical Structure Depiction
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)
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)
OUXZKCYUOAUYIV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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)
C24H40N4O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
55954-19-3
42912-25-4
- 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
- EINECS 259-920-8
- 1H-Azepine-1-carboxamide, N-[3-[[[(hexahydro-2-oxo-1H-azepin-1-yl)carbonyl]amino]methyl]-3,5,5-trimethylcyclohexyl]hexahydro-2-oxo-
- UNII-1FJT8579PA
- 2-oxo-N-[(1,3,3-trimethyl-5-{[(2-oxoazepan-1-yl)carbonyl]amino}cyclohexyl)methyl]azepane-1-carboxamide
- DTXSID7029376
- SCHEMBL15386843
- OUXZKCYUOAUYIV-UHFFFAOYSA-N
- 2-Oxo-N-[3,3,5-trimethyl-5-[[(2-oxoazepane-1-carbonyl)amino]methyl]cyclohexyl]azepane-1-carboxamide
- J296.535F
- NS00020841
- Q27252359
- 2-OXO-N-((1,3,3-TRIMETHYL-5-(((2-OXO-1-AZEPANYL)CARBONYL)AMINO)CYCLOHEXYL)METHYL)-1-AZEPANECARBOXAMIDE
- 2-OXO-N-((1,3,3-TRIMETHYL-5-((2-OXOAZEPANE-1-CARBONYL)AMINO)CYCLOHEXYL)METHYL)AZEPANE-1-CARBOXAMIDE
Property Name
Property Value
Reference
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)
Liquid
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Intermediates
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
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
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.
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=OUXZKCYUOAUYIV-UHFFFAOYSA-N
- 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/
- CAS Common ChemistryLICENSEThe 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
- ChemIDplusN-(3-(((((Hexahydro-2-oxo-1H-azepin)-1-yl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)hexahydro-2-oxo-1H-azepine-1-carboxamidehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0055954193ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA Chemical Data Reporting (CDR)LICENSEThe 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#copyright1H-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
- EPA Chemicals under the TSCA1H-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-tscaEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- EPA DSSTox1H-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/DTXSID7029376CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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#linkingN-(3-(((((HEXAHYDRO-2-OXO-1H-AZEPIN)-1-YL)CARBONYL)AMINO)METHYL)-3,5,5-TRIMETHYLCYCLOHEXYL)HEXAHYDRO-2-OXO-1H-AZEPINE-1-CARBOXAMIDEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/1FJT8579PA
- New Zealand Environmental Protection Authority (EPA)LICENSEThis 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/
- Japan Chemical Substance Dictionary (Nikkaji)
- SpectraBaseIsophorone diisocyanate-epsilon-caprolactam adduct (the formula is idealized)https://spectrabase.com/spectrum/JUor8msZc2gIsophoronediisocyanate-caprolactam adduct (the structure is idealized)https://spectrabase.com/spectrum/7FlueHsvawD
- WikidataN-(3-(((((hexahydro-2-oxo-1H-azepin)-1-yl)carbonyl)amino)methyl)-3,5,5-trimethylcyclohexyl)hexahydro-2-oxo-1H-azepine-1-carboxamidehttps://www.wikidata.org/wiki/Q27252359
- PubChem
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 401668684https://pubchem.ncbi.nlm.nih.gov/substance/401668684
CONTENTS