N-(5-amino-2-methoxyphenyl)-2-(3-methylphenoxy)propanamide

• ChemBase ID: 22852
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C(Oc1cc(ccc1)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C(Oc1cccc(c1)C)C)N
• InChI: InChI=1S/C17H20N2O3/c1-11-5-4-6-14(9-11)22-12(2)17(20)19-15-10-13(18)7-8-16(15)21-3/h4-10,12H,18H2,1-3H3,(H,19,20)
• InChIKey: WTLBRTNKEQTJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-(3-methylphenoxy)propanamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-(3-methylphenoxy)propanamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-(3-methylphenoxy)-propanamide

Database IDs

• MDL Number: MFCD09997182
• PubChem SID: 160986159
• PubChem CID: 43825361

CALCULATED PROPERTIES

• Acid pKa: 11.510329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7700593
• LogD (pH = 7.4): 2.822701
• Log P: 2.8234482
• Molar Refractivity: 87.5818 cm^3
• Polarizability: 32.74229 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false