4-(3-chloropropanamido)-N-(2-methoxyphenyl)benzamide

• ChemBase ID: 252741
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 332.09277009
• SMILES: C(=O)(Nc1c(OC)cccc1)c1ccc(NC(=O)CCCl)cc1
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C17H17ClN2O3/c1-23-15-5-3-2-4-14(15)20-17(22)12-6-8-13(9-7-12)19-16(21)10-11-18/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)
• InChIKey: MENKXUADSDWIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloropropanamido)-N-(2-methoxyphenyl)benzamide
• IUPAC Traditional name: 4-(3-chloropropanamido)-N-(2-methoxyphenyl)benzamide
• Synonyms: 4-[(3-chloropropanoyl)amino]-N-(2-methoxyphenyl)benzamide

Database IDs

• MDL Number: MFCD11505355
• PubChem SID: 164308651
• PubChem CID: 39869353

CALCULATED PROPERTIES

• Acid pKa: 11.319822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9195256
• LogD (pH = 7.4): 2.9194767
• Log P: 2.9195263
• Molar Refractivity: 92.3703 cm^3
• Polarizability: 34.015152 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.041

Product Information

• Purity: 95%