N-benzyl-3-(3,4-dimethoxyphenyl)propanamide

• ChemBase ID: 161517
• Molecular Formular: C18H21NO3
• Molecular Mass: 299.36424
• Monoisotopic Mass: 299.15214354
• SMILES: c1c(c(cc(c1)CCC(=O)NCc1ccccc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)NCc2ccccc2)ccc1OC
• InChI: InChI=1S/C18H21NO3/c1-21-16-10-8-14(12-17(16)22-2)9-11-18(20)19-13-15-6-4-3-5-7-15/h3-8,10,12H,9,11,13H2,1-2H3,(H,19,20)
• InChIKey: IDYQSAIPIKZAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(3,4-dimethoxyphenyl)propanamide
• IUPAC Traditional name: N-benzyl-3-(3,4-dimethoxyphenyl)propanamide
• Synonyms: 3,4-Dimethoxy-N-(phenylmethyl)benzenepropanamide; N-Benzyl-3-(3',4'-dimethoxyphenyl)propanamide

Database IDs

• CAS Number: 40958-49-4
• PubChem SID: 162255652
• PubChem CID: 7646083

CALCULATED PROPERTIES

• Acid pKa: 15.423981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8814268
• LogD (pH = 7.4): 2.8814268
• Log P: 2.8814268
• Molar Refractivity: 86.2245 cm^3
• Polarizability: 33.52938 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Brown Solid