2-(2-chloroacetamido)-N-(1-phenylethyl)benzamide

• ChemBase ID: 232189
• Molecular Formular: C17H17ClN2O2
• Molecular Mass: 316.78208
• Monoisotopic Mass: 316.09785547
• SMILES: C(=O)(c1c(NC(=O)CCl)cccc1)NC(c1ccccc1)C
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C17H17ClN2O2/c1-12(13-7-3-2-4-8-13)19-17(22)14-9-5-6-10-15(14)20-16(21)11-18/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: RSUKRTMPULBUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-(1-phenylethyl)benzamide
• Synonyms: 2-(2-Chloro-acetylamino)-N-(1-phenyl-ethyl)-benzamide

Database IDs

• MDL Number: MFCD02676108
• PubChem SID: 164288099
• PubChem CID: 5092119

CALCULATED PROPERTIES

• Acid pKa: 12.130661
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6136644
• LogD (pH = 7.4): 3.6136568
• Log P: 3.6136644
• Molar Refractivity: 88.6807 cm^3
• Polarizability: 33.14044 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120°C
• Hydrophobicity(logP): 3.364

Product Information

• Purity: 95%