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

• ChemBase ID: 181875
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C(=O)(C1N(CCC1)CCCC)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCN1CCCC1C(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H28N2O3/c1-4-5-10-20-11-6-7-15(20)18(21)19-13-14-8-9-16(22-2)17(12-14)23-3/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,19,21)
• InChIKey: QNCWIUKOIUOOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237785
• PubChem CID: 2857062

CALCULATED PROPERTIES

• Acid pKa: 15.256022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5208978
• LogD (pH = 7.4): 1.2094707
• Log P: 2.4356697
• Molar Refractivity: 91.4905 cm^3
• Polarizability: 35.78182 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