N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 179192
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c(ccc(c1)CCNC(=O)Cc1cc(c(c(c1)OC)OC)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H27NO6/c1-24-16-7-6-14(10-17(16)25-2)8-9-22-20(23)13-15-11-18(26-3)21(28-5)19(12-15)27-4/h6-7,10-12H,8-9,13H2,1-5H3,(H,22,23)
• InChIKey: FGPUFQRNZGCKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
• Synonyms: N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4,5-trimethoxy-benzeneacetamide; N-(3,4-Dimethoxyphenethyl)-2-(3,4,5-trimethoxyphenyl)acetamide; N-(3,4,5-Trimethoxyphenylacetyl)homoveratrylamine

Database IDs

• CAS Number: 7668-87-3
• PubChem SID: 164235102
• PubChem CID: 12934234

CALCULATED PROPERTIES

• Acid pKa: 15.102554
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2525055
• LogD (pH = 7.4): 2.2525055
• Log P: 2.2525055
• Molar Refractivity: 105.7681 cm^3
• Polarizability: 41.105206 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - T795750

Intermediate for the synthesis of neuromuscular blocking agents.

REFERENCES

• Stenlake, J., et al.: Eur. J. Med. Chem., 16, 515 (1981)
• Patel, S. et al.: Eur. J. Pharm. Sci. 4, 63 (1996).