N-(5-amino-2-methoxyphenyl)-2-(4-methylphenoxy)butanamide

• ChemBase ID: 22865
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C(Oc1ccc(cc1)C)CC
• Canonical SMILES: CCC(C(=O)Nc1cc(N)ccc1OC)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H22N2O3/c1-4-16(23-14-8-5-12(2)6-9-14)18(21)20-15-11-13(19)7-10-17(15)22-3/h5-11,16H,4,19H2,1-3H3,(H,20,21)
• InChIKey: DULALNCOKZGLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997190
• PubChem SID: 160986172
• PubChem CID: 46735797

CALCULATED PROPERTIES

• Acid pKa: 11.496233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2898796
• LogD (pH = 7.4): 3.3451836
• Log P: 3.3459706
• Molar Refractivity: 92.1058 cm^3
• Polarizability: 34.58264 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