N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2-[3-(benzyloxy)-4-methoxyphenyl]-N-[(1S)-1-phenylethyl]acetamide

• ChemBase ID: 161801
• Molecular Formular: C40H41NO5
• Molecular Mass: 615.75724
• Monoisotopic Mass: 615.29847342
• SMILES: c1(c(cc(cc1)CCN(C(=O)Cc1ccc(c(c1)OCc1ccccc1)OC)[C@H](c1ccccc1)C)OC)OCc1ccccc1
• Canonical SMILES: COc1cc(CCN([C@H](c2ccccc2)C)C(=O)Cc2ccc(c(c2)OCc2ccccc2)OC)ccc1OCc1ccccc1
• InChI: InChI=1S/C40H41NO5/c1-30(35-17-11-6-12-18-35)41(24-23-31-19-22-37(38(25-31)44-3)45-28-32-13-7-4-8-14-32)40(42)27-34-20-21-36(43-2)39(26-34)46-29-33-15-9-5-10-16-33/h4-22,25-26,30H,23-24,27-29H2,1-3H3/t30-/m0/s1
• InChIKey: MSWNOHPJZQKZES-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2-[3-(benzyloxy)-4-methoxyphenyl]-N-[(1S)-1-phenylethyl]acetamide
• IUPAC Traditional name: N-{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}-2-[3-(benzyloxy)-4-methoxyphenyl]-N-[(1S)-1-phenylethyl]acetamide
• Synonyms: N-[2-(4-Benzyloxy-3-methoxyphenyl)ethyl]-3-benzyloxy-4-methoxy-N-[(1S)-1-phenylethyl]benzeneacetamide

Database IDs

• PubChem SID: 162255936
• PubChem CID: 71313890

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 8.223847
• LogD (pH = 7.4): 8.223847
• Log P: 8.223847
• Molar Refractivity: 182.4582 cm^3
• Polarizability: 71.059456 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B286430

Intermediate in the preparation of Reticuline (R188500) and its analogs.