4-(2-{[(3,4-dimethoxyphenyl)methyl]amino}ethyl)-2-ethyl-2-methyloxan-4-ol; oxalic acid

• ChemBase ID: 183847
• Molecular Formular: C21H33NO8
• Molecular Mass: 427.48862
• Monoisotopic Mass: 427.22061702
• SMILES: C(=O)(C(=O)O)O.c1(c(ccc(c1)CNCCC1(CC(OCC1)(CC)C)O)OC)OC
• Canonical SMILES: OC(=O)C(=O)O.CCC1(C)OCCC(C1)(O)CCNCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H31NO4.C2H2O4/c1-5-18(2)14-19(21,9-11-24-18)8-10-20-13-15-6-7-16(22-3)17(12-15)23-4;3-1(4)2(5)6/h6-7,12,20-21H,5,8-11,13-14H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: RUTLNNXIBOVDAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(3,4-dimethoxyphenyl)methyl]amino}ethyl)-2-ethyl-2-methyloxan-4-ol; oxalic acid
• IUPAC Traditional name: 4-(2-{[(3,4-dimethoxyphenyl)methyl]amino}ethyl)-2-ethyl-2-methyloxan-4-ol; oxalic acid

Database IDs

• PubChem SID: 164239757
• PubChem CID: 21230573

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.4361999
• LogD (pH = 7.4): -0.15723655
• Log P: 1.6907388
• Molar Refractivity: 95.3362 cm^3
• Polarizability: 37.727028 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.573888
• H Acceptors: 5
• H Donor: 2

PROPERTIES

Product Information

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