2-(2-chloroacetamido)-N-[(4-methylphenyl)methyl]benzamide

• ChemBase ID: 231759
• Molecular Formular: C17H17ClN2O2
• Molecular Mass: 316.78208
• Monoisotopic Mass: 316.09785547
• SMILES: c1(C(=O)NCc2ccc(cc2)C)c(NC(=O)CCl)cccc1
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C17H17ClN2O2/c1-12-6-8-13(9-7-12)11-19-17(22)14-4-2-3-5-15(14)20-16(21)10-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: SHJLQZYINYAOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-[(4-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-[(4-methylphenyl)methyl]benzamide
• Synonyms: 2-(2-Chloro-acetylamino)-N-(4-methyl-benzyl)-benzamide

Database IDs

• MDL Number: MFCD03982576
• PubChem SID: 164287669
• PubChem CID: 3804400

CALCULATED PROPERTIES

• Acid pKa: 12.130867
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7105107
• LogD (pH = 7.4): 3.710503
• Log P: 3.710511
• Molar Refractivity: 89.3031 cm^3
• Polarizability: 33.06484 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 3.554

Product Information

• Purity: 95%