2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid

C16H18N2O3 — CID 83210673

IUPAC2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H18N2O3/c1-16(15(20)21)8-3-2-7-13(16)18-14(19)12-6-4-5-11(9-12)10-17/h4-6,9,13H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyDDIYLLQJLDPRQD-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.32
Rot. Bonds3

About 2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid

2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 83210673) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID83210673
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H18N2O3/c1-16(15(20)21)8-3-2-7-13(16)18-14(19)12-6-4-5-11(9-12)10-17/h4-6,9,13H,2-3,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyDDIYLLQJLDPRQD-UHFFFAOYSA-N
XLogP2.32
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-difluorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83211631
1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294493
3-cyano-N-(3,3-dimethylcyclopentyl)benzamide
CID 115880768
2-[(4-bromo-3-chlorobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83210681
3-cyano-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9404837
3-[(2,2-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 79872227
3-cyano-N-(1-methylcyclobutyl)benzamide
CID 115766115
1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 83214052
1-methyl-2-(pyridazine-4-carbonylamino)cyclohexane-1-carboxylic acid
CID 104669963
2-(furan-3-carbonylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214058
2-[(5-bromothiophene-3-carbonyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82760095
2-[(3,5-dihydroxybenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 107702822

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid (CID 83210673) is 2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)c1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is DDIYLLQJLDPRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(15(20)21)8-3-2-7-13(16)18-14(19)12-6-4-5-11(9-12)10-17/h4-6,9,13H,2-3,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid?
2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83210673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).