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N-(Carbamoylcarbamoyl)-2-ethyl-butanamide

PubChem CID
339458
Structure
N-(Carbamoylcarbamoyl)-2-ethyl-butanamide_small.png
N-(Carbamoylcarbamoyl)-2-ethyl-butanamide_3D_Structure.png
Molecular Formula
Synonyms
  • Diethylacetylbiuret
  • 82845-34-9
  • N-(CARBAMOYLCARBAMOYL)-2-ETHYL-BUTANAMIDE
  • Biuret, 1-(2-ethylbutyryl)-
  • NIOSH/NJ6858000
Molecular Weight
201.22 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-26
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(Carbamoylcarbamoyl)-2-ethyl-butanamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(carbamoylcarbamoyl)-2-ethylbutanamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C8H15N3O3/c1-3-5(4-2)6(12)10-8(14)11-7(9)13/h5H,3-4H2,1-2H3,(H4,9,10,11,12,13,14)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

VNWJSMHISFGJBS-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCC(CC)C(=O)NC(=O)NC(=O)N
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C8H15N3O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

82845-34-9

2.3.2 DSSTox Substance ID

2.3.3 NSC Number

2.3.4 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
201.22 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
1.6
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
201.11134135 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
201.11134135 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
101Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
236
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
0
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 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
NIST Number
147048
Library
Main library
Total Peaks
14
m/z Top Peak
173
m/z 2nd Highest
87
m/z 3rd Highest
43
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
O-22-110-13
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. EPA DSSTox
    N-(CARBAMOYLCARBAMOYL)-2-ETHYL-BUTANAMIDE
    https://comptox.epa.gov/dashboard/DTXSID10320908
  3. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    1-Aminocarbonyl-3-(2-ethyl-butanoyl)-urea
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    N-(2-Ethylbutanoyl)dicarbonimidic diamide
    https://spectrabase.com/spectrum/IjN6BpcGUJ5
  5. Wikidata
    N-(CARBAMOYLCARBAMOYL)-2-ETHYL-BUTANAMIDE
    https://www.wikidata.org/wiki/Q82078487
  6. PubChem
  7. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
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