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

• ChemBase ID: 251779
• Molecular Formular: C17H17ClN2O2
• Molecular Mass: 316.78208
• Monoisotopic Mass: 316.09785547
• SMILES: c1(c(NC(=O)CCl)cccc1)C(=O)NCCc1ccccc1
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1
• InChI: InChI=1S/C17H17ClN2O2/c18-12-16(21)20-15-9-5-4-8-14(15)17(22)19-11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,22)(H,20,21)
• InChIKey: JMKJPIXZRXUXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838341
• PubChem SID: 164307689
• PubChem CID: 7131854

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.4857504
• LogD (pH = 7.4): 3.485743
• Log P: 3.4857507
• Molar Refractivity: 89.0169 cm^3
• Polarizability: 33.142937 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.131749
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.184

Product Information

• Purity: 95%