2-[benzyl(methyl)amino]-2-phenyl(3,3,4,4,4-2H5)butyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 161479
• Molecular Formular: C28H33NO5
• Molecular Mass: 463.56532
• Monoisotopic Mass: 463.23587316
• SMILES: c1(c(c(cc(c1)C(=O)OCC(c1ccccc1)(N(Cc1ccccc1)C)CC)OC)OC)OC
• Canonical SMILES: CCC(N(Cc1ccccc1)C)(c1ccccc1)COC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H33NO5/c1-6-28(23-15-11-8-12-16-23,29(2)19-21-13-9-7-10-14-21)20-34-27(30)22-17-24(31-3)26(33-5)25(18-22)32-4/h7-18H,6,19-20H2,1-5H3
• InChIKey: FTABTAJMFUXTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]-2-phenyl(3,3,4,4,4-^2H₅)butyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 2-[benzyl(methyl)amino]-2-phenyl(3,3,4,4,4-^2H₅)butyl 3,4,5-trimethoxybenzoate
• Synonyms: 3,4,5-Trimethoxybenzoic Acid 2-(N-Benzyl-methylamino)-2-phenylbutyl-d5 Ester; N-Benzyl N-Monodesmethyltrimebutine-d5; N-Benzyl N-Demethyl Trimebutine-d5

Database IDs

• PubChem SID: 162255614
• PubChem CID: 71313800

CALCULATED PROPERTIES

• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8462124
• LogD (pH = 7.4): 4.5661106
• Log P: 5.834166
• Molar Refractivity: 133.5496 cm^3
• Polarizability: 52.224766 Å^3

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B234592

Intermediate in the preparation of labelled Trimebutin metabolites.