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

• ChemBase ID: 22807
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(NC(=O)COc2ccc(cc2)C(C)C)cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1ccc(cc1)C(C)C)N
• InChI: InChI=1S/C18H22N2O3/c1-12(2)13-4-7-15(8-5-13)23-11-18(21)20-16-10-14(19)6-9-17(16)22-3/h4-10,12H,11,19H2,1-3H3,(H,20,21)
• InChIKey: BNHMRZHGYSQHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997166
• PubChem SID: 160986114
• PubChem CID: 28306397

CALCULATED PROPERTIES

• Acid pKa: 11.566123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9357471
• LogD (pH = 7.4): 2.985569
• Log P: 2.9862716
• Molar Refractivity: 92.2375 cm^3
• Polarizability: 34.581192 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