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

C16H18N2O3 — CID 61294493

IUPAC1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C16H18N2O3/c1-11-5-2-3-8-16(11,15(20)21)18-14(19)13-7-4-6-12(9-13)10-17/h4,6-7,9,11H,2-3,5,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyPOADSUDPJBJCSW-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.32
Rot. Bonds3

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

1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 61294493) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID61294493
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(NC(=O)c1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C16H18N2O3/c1-11-5-2-3-8-16(11,15(20)21)18-14(19)13-7-4-6-12(9-13)10-17/h4,6-7,9,11H,2-3,5,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyPOADSUDPJBJCSW-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

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Related Compounds

2-[(3-cyanobenzoyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83210673
1-[(4-iodobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294307
1-[(4-hydroxybenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61293759
3-cyano-N-(1-methylcyclobutyl)benzamide
CID 115766115
1-[(5-iodothiophene-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 79686107
3-cyano-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9404837
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide
CID 114304169
1-[(6-chloropyridine-2-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 62239913
1-[(2-bromofuran-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 106850974
1-[(5-chloro-2-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61295226
3-cyano-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 11920013
3-cyano-N-(3,3-dimethylcyclopentyl)benzamide
CID 115880768

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 61294493) is 1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid is CC1CCCCC1(NC(=O)c1cccc(C#N)c1)C(=O)O.
What is the InChIKey of 1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is POADSUDPJBJCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-5-2-3-8-16(11,15(20)21)18-14(19)13-7-4-6-12(9-13)10-17/h4,6-7,9,11H,2-3,5,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
1-[(3-cyanobenzoyl)amino]-2-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 1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61294493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).