2-(2-chloroacetamido)-N-(3-methylphenyl)benzamide

• ChemBase ID: 251329
• Molecular Formular: C16H15ClN2O2
• Molecular Mass: 302.7555
• Monoisotopic Mass: 302.08220541
• SMILES: C(=O)(c1c(NC(=O)CCl)cccc1)Nc1cc(ccc1)C
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C16H15ClN2O2/c1-11-5-4-6-12(9-11)18-16(21)13-7-2-3-8-14(13)19-15(20)10-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: IHDXUAZNCIQSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-(3-methylphenyl)benzamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-(3-methylphenyl)benzamide
• Synonyms: 2-[(chloroacetyl)amino]-N-(3-methylphenyl)benzamide

Database IDs

• CAS Number: 22312-75-0
• MDL Number: MFCD08444090
• PubChem SID: 164307239
• PubChem CID: 9291154

CALCULATED PROPERTIES

• Acid pKa: 11.781579
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.353606
• LogD (pH = 7.4): 3.353589
• Log P: 3.3536062
• Molar Refractivity: 86.2489 cm^3
• Polarizability: 31.408636 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.375

Product Information

• Purity: 95%