N-(5-amino-2-methoxyphenyl)-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide

• ChemBase ID: 22841
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(NC(=O)COc2c(ccc(c2)C)C(C)C)cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1cc(C)ccc1C(C)C)N
• InChI: InChI=1S/C19H24N2O3/c1-12(2)15-7-5-13(3)9-18(15)24-11-19(22)21-16-10-14(20)6-8-17(16)23-4/h5-10,12H,11,20H2,1-4H3,(H,21,22)
• InChIKey: BYEBXFZPSKNLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-[5-methyl-2-(propan-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-(2-isopropyl-5-methylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09997174
• PubChem SID: 160986148
• PubChem CID: 28306408

CALCULATED PROPERTIES

• Acid pKa: 11.566092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4513495
• LogD (pH = 7.4): 3.499021
• Log P: 3.4996932
• Molar Refractivity: 97.2787 cm^3
• Polarizability: 36.346737 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