N-(4-ethoxyphenyl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

• ChemBase ID: 215659
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C20H24N2O4/c1-4-24-15-7-5-14(6-8-15)21-20-17-13(9-10-22(20)2)11-16-18(19(17)23-3)26-12-25-16/h5-8,11,20-21H,4,9-10,12H2,1-3H3
• InChIKey: REGMFCJYVQHEIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
• IUPAC Traditional name: N-(4-ethoxyphenyl)-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

Database IDs

• PubChem SID: 164271569
• PubChem CID: 16406226

CALCULATED PROPERTIES

• Acid pKa: 16.69565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0453107
• LogD (pH = 7.4): 3.2169151
• Log P: 3.219607
• Molar Refractivity: 100.3726 cm^3
• Polarizability: 38.48522 Å^3
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds