N-(5-amino-2-methoxyphenyl)-2-(2,6-dimethylphenoxy)acetamide

• ChemBase ID: 22805
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(NC(=O)COc2c(cccc2C)C)cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1c(C)cccc1C)N
• InChI: InChI=1S/C17H20N2O3/c1-11-5-4-6-12(2)17(11)22-10-16(20)19-14-9-13(18)7-8-15(14)21-3/h4-9H,10,18H2,1-3H3,(H,19,20)
• InChIKey: QEZLCBHVLWBIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-(2,6-dimethylphenoxy)acetamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-(2,6-dimethylphenoxy)acetamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-(2,6-dimethylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09997165
• PubChem SID: 160986112
• PubChem CID: 28306396

CALCULATED PROPERTIES

• Acid pKa: 11.566062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.721502
• LogD (pH = 7.4): 2.7674577
• Log P: 2.7681053
• Molar Refractivity: 88.1291 cm^3
• Polarizability: 32.667385 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