N-(5-amino-2-methoxyphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide

• ChemBase ID: 23487
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: c1(NC(=O)COc2ccc(C(CC)(C)C)cc2)cc(N)ccc1OC
• Canonical SMILES: CCC(c1ccc(cc1)OCC(=O)Nc1cc(N)ccc1OC)(C)C
• InChI: InChI=1S/C20H26N2O3/c1-5-20(2,3)14-6-9-16(10-7-14)25-13-19(23)22-17-12-15(21)8-11-18(17)24-4/h6-12H,5,13,21H2,1-4H3,(H,22,23)
• InChIKey: NGOUIJLNVCNKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-[4-(tert-pentyl)-phenoxy]acetamide

Database IDs

• MDL Number: MFCD09997485
• PubChem SID: 160986794
• PubChem CID: 28306835

CALCULATED PROPERTIES

• Acid pKa: 11.566123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6806066
• LogD (pH = 7.4): 3.7301881
• Log P: 3.7308874
• Molar Refractivity: 101.3136 cm^3
• Polarizability: 38.263798 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false