2-bromo-N-(3-butanamidophenyl)benzamide

• ChemBase ID: 312831
• Molecular Formular: C17H17BrN2O2
• Molecular Mass: 361.23308
• Monoisotopic Mass: 360.04733979
• SMILES: c1ccc(c(c1)C(=O)Nc1cc(ccc1)NC(=O)CCC)Br
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)c1ccccc1Br
• InChI: InChI=1S/C17H17BrN2O2/c1-2-6-16(21)19-12-7-5-8-13(11-12)20-17(22)14-9-3-4-10-15(14)18/h3-5,7-11H,2,6H2,1H3,(H,19,21)(H,20,22)
• InChIKey: DFOVLSMXPWPCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-butanamidophenyl)benzamide
• IUPAC Traditional name: 2-bromo-N-(3-butanamidophenyl)benzamide
• Synonyms: ML-161

Database IDs

• CAS Number: 423735-93-7

CALCULATED PROPERTIES

• Acid pKa: 13.107751
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.216698
• LogD (pH = 7.4): 4.216697
• Log P: 4.216698
• Molar Refractivity: 93.3052 cm^3
• Polarizability: 34.24326 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base