2-[(2,6-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 310720
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: C(=O)(Nc1c(cccc1C)C)C1C(C(=O)O)CCCC1
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)Nc1c(C)cccc1C
• InChI: InChI=1S/C16H21NO3/c1-10-6-5-7-11(2)14(10)17-15(18)12-8-3-4-9-13(12)16(19)20/h5-7,12-13H,3-4,8-9H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: GOLSKGZLRARSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(2,6-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-{[(2,6-dimethylphenyl)amino]carbonyl}cyclohexanecarboxylic acid

Database IDs

• CAS Number: 414882-11-4
• MDL Number: MFCD00586045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5887876
• LogD (pH = 7.4): 0.81496584
• Log P: 3.5740457
• Molar Refractivity: 78.4455 cm^3
• Polarizability: 29.575354 Å^3
• Polar Surface Area: 66.4 Å^2