N-(5-amino-2-methoxyphenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide

• ChemBase ID: 22800
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: c1(NC(=O)COc2cc(c(c(c2)C)Cl)C)cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1cc(C)c(c(c1)C)Cl)N
• InChI: InChI=1S/C17H19ClN2O3/c1-10-6-13(7-11(2)17(10)18)23-9-16(21)20-14-8-12(19)4-5-15(14)22-3/h4-8H,9,19H2,1-3H3,(H,20,21)
• InChIKey: YPBIJDSHKLKUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09997160
• PubChem SID: 160986107
• PubChem CID: 28306390

CALCULATED PROPERTIES

• Acid pKa: 11.566122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3242977
• LogD (pH = 7.4): 3.371485
• Log P: 3.37215
• Molar Refractivity: 92.9339 cm^3
• Polarizability: 34.543247 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false