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

• ChemBase ID: 22889
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C(Oc1ccc(cc1)C(C)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C(Oc1ccc(cc1)C(C)C)C)N
• InChI: InChI=1S/C19H24N2O3/c1-12(2)14-5-8-16(9-6-14)24-13(3)19(22)21-17-11-15(20)7-10-18(17)23-4/h5-13H,20H2,1-4H3,(H,21,22)
• InChIKey: UCCXSUDJIBGBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997210
• PubChem SID: 160986196
• PubChem CID: 46735803

CALCULATED PROPERTIES

• Acid pKa: 11.510329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5019212
• LogD (pH = 7.4): 3.5542927
• Log P: 3.5550358
• Molar Refractivity: 96.7314 cm^3
• Polarizability: 36.422565 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