2-(2-chloro-N-methylacetamido)-N-cyclohexylbenzamide

• ChemBase ID: 81422
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: N(c1ccccc1C(=O)NC1CCCCC1)(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(c1ccccc1C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C16H21ClN2O2/c1-19(15(20)11-17)14-10-6-5-9-13(14)16(21)18-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,21)
• InChIKey: BXNGMVVVHNBPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-N-methylacetamido)-N-cyclohexylbenzamide
• IUPAC Traditional name: 2-(2-chloro-N-methylacetamido)-N-cyclohexylbenzamide
• Synonyms: N1-cyclohexyl-2-[(2-chloroacetyl)(methyl)amino]benzamide

Database IDs

• MDL Number: MFCD00278230
• PubChem SID: 162068541
• PubChem CID: 2777309

CALCULATED PROPERTIES

• Acid pKa: 14.522211
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.485952
• LogD (pH = 7.4): 2.4859529
• Log P: 2.4859529
• Molar Refractivity: 83.7794 cm^3
• Polarizability: 32.043304 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true