2-[(5-butanamido-2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 23681
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: C(=O)(Nc1cc(NC(=O)CCC)ccc1Cl)C1C(C(=O)O)CCCC1
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)NC(=O)C1CCCCC1C(=O)O)Cl
• InChI: InChI=1S/C18H23ClN2O4/c1-2-5-16(22)20-11-8-9-14(19)15(10-11)21-17(23)12-6-3-4-7-13(12)18(24)25/h8-10,12-13H,2-7H2,1H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: ONOZRHXVKGSYJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-butanamido-2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(5-butanamido-2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-{[5-(Butyrylamino)-2-chloroanilino]-carbonyl}cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD08725711
• PubChem SID: 160986988
• PubChem CID: 17174522

CALCULATED PROPERTIES

• Acid pKa: 4.0141487
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.03816
• LogD (pH = 7.4): 0.3831605
• Log P: 3.5340624
• Molar Refractivity: 97.2588 cm^3
• Polarizability: 36.55507 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false