N-(5-amino-2-methoxyphenyl)-2-(4-ethylphenoxy)propanamide

• ChemBase ID: 22888
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C(Oc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OC(C(=O)Nc1cc(N)ccc1OC)C
• InChI: InChI=1S/C18H22N2O3/c1-4-13-5-8-15(9-6-13)23-12(2)18(21)20-16-11-14(19)7-10-17(16)22-3/h5-12H,4,19H2,1-3H3,(H,20,21)
• InChIKey: ZHRSKBKUPSSGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-(4-ethylphenoxy)propanamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-(4-ethylphenoxy)propanamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-(4-ethylphenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997209
• PubChem SID: 160986195
• PubChem CID: 46735802

CALCULATED PROPERTIES

• Acid pKa: 11.510329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.214701
• LogD (pH = 7.4): 3.2672708
• Log P: 3.2680168
• Molar Refractivity: 92.1828 cm^3
• Polarizability: 34.58183 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