N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanimidamide hydrochloride

• ChemBase ID: 185803
• Molecular Formular: C20H27ClN2O2
• Molecular Mass: 362.89358
• Monoisotopic Mass: 362.17610579
• SMILES: C(=N)(C(c1ccccc1)CC)NCCc1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: CCC(c1ccccc1)C(=N)NCCc1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C20H26N2O2.ClH/c1-4-17(16-8-6-5-7-9-16)20(21)22-13-12-15-10-11-18(23-2)19(14-15)24-3;/h5-11,14,17H,4,12-13H2,1-3H3,(H2,21,22);1H
• InChIKey: VTTRZAKTTCBVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanimidamide hydrochloride
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylbutanimidamide hydrochloride

Database IDs

• PubChem SID: 164241713
• PubChem CID: 24747420

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4214182
• LogD (pH = 7.4): 1.4246337
• Log P: 3.8368359
• Molar Refractivity: 108.026 cm^3
• Polarizability: 37.803596 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds