N-[3-(2-bromoacetamido)phenyl]-4-tert-butylbenzamide

• ChemBase ID: 32378
• Molecular Formular: C19H21BrN2O2
• Molecular Mass: 389.28624
• Monoisotopic Mass: 388.07863992
• SMILES: C(=O)(Nc1cc(NC(=O)CBr)ccc1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H21BrN2O2/c1-19(2,3)14-9-7-13(8-10-14)18(24)22-16-6-4-5-15(11-16)21-17(23)12-20/h4-11H,12H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: YOXCGXISWULJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-bromoacetamido)phenyl]-4-tert-butylbenzamide
• IUPAC Traditional name: N-[3-(2-bromoacetamido)phenyl]-4-tert-butylbenzamide
• Synonyms: N-{3-[(2-Bromoacetyl)amino]phenyl}-4-(tert-butyl)benzamide

Database IDs

• MDL Number: MFCD12026653
• PubChem SID: 160995685
• PubChem CID: 46736697

CALCULATED PROPERTIES

• Acid pKa: 11.741727
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.570736
• LogD (pH = 7.4): 4.5707173
• Log P: 4.5707364
• Molar Refractivity: 102.8571 cm^3
• Polarizability: 37.73214 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false