N-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 181259
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(C(=O)NCc2cc(c(cc2)OC)OC)CCC1)CCc1ccccc1
• Canonical SMILES: COc1cc(CNC(=O)C2CCCN2CCc2ccccc2)ccc1OC
• InChI: InChI=1S/C22H28N2O3/c1-26-20-11-10-18(15-21(20)27-2)16-23-22(25)19-9-6-13-24(19)14-12-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,23,25)
• InChIKey: OMAKCNHFSJPTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylethyl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164237169
• PubChem CID: 2872290

CALCULATED PROPERTIES

• Acid pKa: 15.252272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.511251
• LogD (pH = 7.4): 2.2851775
• Log P: 3.1249049
• Molar Refractivity: 106.9845 cm^3
• Polarizability: 41.61945 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds