4-(2-bromoacetamido)-N-(1-phenylethyl)benzamide

• ChemBase ID: 32415
• Molecular Formular: C17H17BrN2O2
• Molecular Mass: 361.23308
• Monoisotopic Mass: 360.04733979
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(NC(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C17H17BrN2O2/c1-12(13-5-3-2-4-6-13)19-17(22)14-7-9-15(10-8-14)20-16(21)11-18/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: IFHYYVBBGMKHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoacetamido)-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 4-(2-bromoacetamido)-N-(1-phenylethyl)benzamide
• Synonyms: 4-[(2-Bromoacetyl)amino]-N-(1-phenylethyl)-benzamide

Database IDs

• MDL Number: MFCD12026685
• PubChem SID: 160995722
• PubChem CID: 46736729

CALCULATED PROPERTIES

• Acid pKa: 13.133569
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1491597
• LogD (pH = 7.4): 3.149159
• Log P: 3.1491597
• Molar Refractivity: 91.6642 cm^3
• Polarizability: 33.97527 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