1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid

C16H21NO3 — CID 3131224

IUPAC1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC1C(C(=O)Nc2ccccc2)CCCC1(C)C(=O)O
InChIInChI=1S/C16H21NO3/c1-11-13(9-6-10-16(11,2)15(19)20)14(18)17-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGYKACBKRAJXZDQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.15
Rot. Bonds3

About 1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid

1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 3131224) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID3131224
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESCC1C(C(=O)Nc2ccccc2)CCCC1(C)C(=O)O
InChIInChI=1S/C16H21NO3/c1-11-13(9-6-10-16(11,2)15(19)20)14(18)17-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyGYKACBKRAJXZDQ-UHFFFAOYSA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-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

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid (CID 3131224) is 1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid is CC1C(C(=O)Nc2ccccc2)CCCC1(C)C(=O)O.
What is the InChIKey of 1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is GYKACBKRAJXZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-13(9-6-10-16(11,2)15(19)20)14(18)17-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3131224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).