3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid

C15H19N3O3 — CID 107799956

IUPAC3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)Nc1cccc(C)c1C#N
InChIInChI=1S/C15H19N3O3/c1-3-5-11(8-14(19)20)17-15(21)18-13-7-4-6-10(2)12(13)9-16/h4,6-7,11H,3,5,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyRTKAYLNBXPALLZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.63
Rot. Bonds6

About 3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid

3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid (PubChem CID 107799956) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid
PubChem CID107799956
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)Nc1cccc(C)c1C#N
InChIInChI=1S/C15H19N3O3/c1-3-5-11(8-14(19)20)17-15(21)18-13-7-4-6-10(2)12(13)9-16/h4,6-7,11H,3,5,8H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyRTKAYLNBXPALLZ-UHFFFAOYSA-N
XLogP2.63
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyano-3-methylphenyl)carbamoylamino]pentanoic acid
CID 107799883
N-(2-cyano-3-methylphenyl)-2-methylpentanamide
CID 113241611
(2R)-2-[(2-cyano-3-methylphenyl)carbamoylamino]propanoic acid
CID 107799913
2-[(2-cyano-3-methylphenyl)carbamoylamino]acetic acid
CID 107799973
1-(2-cyano-3-methylphenyl)-3-ethylurea
CID 103710079
2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815
N-(2-cyano-3-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 107805244
2-amino-N-(2-cyano-3-methylphenyl)propanamide
CID 107804990
N-(2-cyano-3-methylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 107799235
4-[(2-cyano-3-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 107799923
2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid
CID 114002681
N-(2-cyano-3-methylphenyl)-2-(methylamino)acetamide
CID 107804985

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of 3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid (CID 107799956) is 3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for 3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid is CCCC(CC(=O)O)NC(=O)Nc1cccc(C)c1C#N.
What is the InChIKey of 3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid?
The InChIKey is RTKAYLNBXPALLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-5-11(8-14(19)20)17-15(21)18-13-7-4-6-10(2)12(13)9-16/h4,6-7,11H,3,5,8H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid?
3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-3-methylphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107799956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).