N-(5-amino-2-methoxyphenyl)-2-(4-tert-butylphenoxy)propanamide

• ChemBase ID: 22902
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C(Oc1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C(Oc1ccc(cc1)C(C)(C)C)C)N
• InChI: InChI=1S/C20H26N2O3/c1-13(25-16-9-6-14(7-10-16)20(2,3)4)19(23)22-17-12-15(21)8-11-18(17)24-5/h6-13H,21H2,1-5H3,(H,22,23)
• InChIKey: JSKUHENRVXWGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997222
• PubChem SID: 160986209
• PubChem CID: 46735805

CALCULATED PROPERTIES

• Acid pKa: 11.510329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8021674
• LogD (pH = 7.4): 3.8543427
• Log P: 3.855083
• Molar Refractivity: 101.2065 cm^3
• Polarizability: 38.26378 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false