methyl[2-(pyridin-2-yl)ethyl][(3,4,5-trimethoxyphenyl)methyl]amine; oxalic acid

• ChemBase ID: 196471
• Molecular Formular: C20H26N2O7
• Molecular Mass: 406.42964
• Monoisotopic Mass: 406.17400118
• SMILES: c1(c(cc(cc1OC)CN(CCc1ncccc1)C)OC)OC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc(CN(CCc2ccccn2)C)cc(c1OC)OC
• InChI: InChI=1S/C18H24N2O3.C2H2O4/c1-20(10-8-15-7-5-6-9-19-15)13-14-11-16(21-2)18(23-4)17(12-14)22-3;3-1(4)2(5)6/h5-7,9,11-12H,8,10,13H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: BQZSUSGTFBDQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(pyridin-2-yl)ethyl][(3,4,5-trimethoxyphenyl)methyl]amine; oxalic acid
• IUPAC Traditional name: methyl[2-(pyridin-2-yl)ethyl][(3,4,5-trimethoxyphenyl)methyl]amine; oxalic acid

Database IDs

• PubChem SID: 164252381
• PubChem CID: 3239286

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.60996544
• LogD (pH = 7.4): 1.1493514
• Log P: 2.2669141
• Molar Refractivity: 90.6232 cm^3
• Polarizability: 35.39082 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds