2-(2-chloroacetamido)-N-(4-ethoxyphenyl)benzamide

• ChemBase ID: 231871
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 332.09277009
• SMILES: C(=O)(c1c(NC(=O)CCl)cccc1)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)c1ccccc1NC(=O)CCl
• InChI: InChI=1S/C17H17ClN2O3/c1-2-23-13-9-7-12(8-10-13)19-17(22)14-5-3-4-6-15(14)20-16(21)11-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: OUEIRTRIHBUSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-N-(4-ethoxyphenyl)benzamide
• IUPAC Traditional name: 2-(2-chloroacetamido)-N-(4-ethoxyphenyl)benzamide
• Synonyms: 2-(2-Chloro-acetylamino)-N-(4-ethoxy-phenyl)-benzamide

Database IDs

• MDL Number: MFCD03986472
• PubChem SID: 164287781
• PubChem CID: 2490661

CALCULATED PROPERTIES

• Acid pKa: 11.478693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.039321
• LogD (pH = 7.4): 3.039287
• Log P: 3.0393214
• Molar Refractivity: 92.4195 cm^3
• Polarizability: 34.017307 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 3.481

Product Information

• Purity: 95%