N-benzyl-2-(2-chloroacetamido)benzamide

• ChemBase ID: 251174
• Molecular Formular: C16H15ClN2O2
• Molecular Mass: 302.7555
• Monoisotopic Mass: 302.08220541
• SMILES: c1(C(=O)NCc2ccccc2)c(NC(=O)CCl)cccc1
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)NCc1ccccc1
• InChI: InChI=1S/C16H15ClN2O2/c17-10-15(20)19-14-9-5-4-8-13(14)16(21)18-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,21)(H,19,20)
• InChIKey: VRXUIZRKYOIVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53824-92-3
• MDL Number: MFCD01907034
• PubChem SID: 164307084
• PubChem CID: 9504009

CALCULATED PROPERTIES

• Acid pKa: 12.130783
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1970894
• LogD (pH = 7.4): 3.1970818
• Log P: 3.1970894
• Molar Refractivity: 84.2619 cm^3
• Polarizability: 31.303396 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.055

Product Information

• Purity: 95%