N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(propan-2-yl)phenyl]propanimidamide hydrochloride

• ChemBase ID: 185762
• Molecular Formular: C22H31ClN2O2
• Molecular Mass: 390.94674
• Monoisotopic Mass: 390.20740592
• SMILES: C(=N)(C(c1ccc(cc1)C(C)C)C)NCCc1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=N)C(c1ccc(cc1)C(C)C)C.Cl
• InChI: InChI=1S/C22H30N2O2.ClH/c1-15(2)18-7-9-19(10-8-18)16(3)22(23)24-13-12-17-6-11-20(25-4)21(14-17)26-5;/h6-11,14-16H,12-13H2,1-5H3,(H2,23,24);1H
• InChIKey: VJNKXNOMXMMGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(propan-2-yl)phenyl]propanimidamide hydrochloride
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-isopropylphenyl)propanimidamide hydrochloride

Database IDs

• PubChem SID: 164241672
• PubChem CID: 52993438

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2218513
• LogD (pH = 7.4): 2.2245004
• Log P: 4.637276
• Molar Refractivity: 117.6158 cm^3
• Polarizability: 41.412605 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: Rare Derivatives of Natural Compounds