N-(5-amino-2-methoxyphenyl)-2-(2,4-di-tert-butylphenoxy)acetamide

• ChemBase ID: 22900
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: c1(cc(C(C)(C)C)ccc1OCC(=O)Nc1cc(N)ccc1OC)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1ccc(cc1C(C)(C)C)C(C)(C)C)N
• InChI: InChI=1S/C23H32N2O3/c1-22(2,3)15-8-10-19(17(12-15)23(4,5)6)28-14-21(26)25-18-13-16(24)9-11-20(18)27-7/h8-13H,14,24H2,1-7H3,(H,25,26)
• InChIKey: PVHISZDUDXEDHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-(2,4-di-tert-butylphenoxy)acetamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-(2,4-di-tert-butylphenoxy)acetamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-[2,4-di(tert-butyl)-phenoxy]acetamide

Database IDs

• MDL Number: MFCD09997220
• PubChem SID: 160986207
• PubChem CID: 28306469

CALCULATED PROPERTIES

• Acid pKa: 11.566091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7835827
• LogD (pH = 7.4): 4.830711
• Log P: 4.831375
• Molar Refractivity: 115.3785 cm^3
• Polarizability: 43.71294 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