2-(3-bromopropanamido)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

• ChemBase ID: 80850
• Molecular Formular: C20H23BrN2O4
• Molecular Mass: 435.31162
• Monoisotopic Mass: 434.08411923
• SMILES: N(c1ccccc1C(=O)NCCc1ccc(c(c1)OC)OC)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1ccccc1C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H23BrN2O4/c1-26-17-8-7-14(13-18(17)27-2)10-12-22-20(25)15-5-3-4-6-16(15)23-19(24)9-11-21/h3-8,13H,9-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: BHHSRYUEGJPEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromopropanamido)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
• IUPAC Traditional name: 2-(3-bromopropanamido)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
• Synonyms: N1-(3,4-dimethoxyphenethyl)-2-[(3-bromopropanoyl)amino]benzamide

Database IDs

• MDL Number: MFCD00118390
• PubChem SID: 162067969
• PubChem CID: 2776658

CALCULATED PROPERTIES

• Acid pKa: 12.622287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.592916
• LogD (pH = 7.4): 3.5929136
• Log P: 3.5929163
• Molar Refractivity: 109.6262 cm^3
• Polarizability: 40.90533 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true