2-chloro-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide

• ChemBase ID: 246569
• Molecular Formular: C13H18ClNO4
• Molecular Mass: 287.73932
• Monoisotopic Mass: 287.09243574
• SMILES: c1(c(c(c(cc1)OC)OC)OC)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(Cc1ccc(c(c1OC)OC)OC)C
• InChI: InChI=1S/C13H18ClNO4/c1-15(11(16)7-14)8-9-5-6-10(17-2)13(19-4)12(9)18-3/h5-6H,7-8H2,1-4H3
• InChIKey: ONPMVHUXPXOIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
• Synonyms: 2-chloro-N-methyl-N-(2,3,4-trimethoxybenzyl)acetamide

Database IDs

• MDL Number: MFCD06655326
• PubChem SID: 164302479
• PubChem CID: 4961954

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2058669
• LogD (pH = 7.4): 1.2058669
• Log P: 1.2058669
• Molar Refractivity: 73.0147 cm^3
• Polarizability: 28.349213 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%