N-(5-amino-2-methoxyphenyl)-2-(2,6-dimethylphenoxy)propanamide

• ChemBase ID: 22893
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C(Oc1c(cccc1C)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)C(Oc1c(C)cccc1C)C)N
• InChI: InChI=1S/C18H22N2O3/c1-11-6-5-7-12(2)17(11)23-13(3)18(21)20-15-10-14(19)8-9-16(15)22-4/h5-10,13H,19H2,1-4H3,(H,20,21)
• InChIKey: YZROMQQOJVLAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-(2,6-dimethylphenoxy)propanamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-(2,6-dimethylphenoxy)propanamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-(2,6-dimethylphenoxy)propanamide

Database IDs

• MDL Number: MFCD09997214
• PubChem SID: 160986200
• PubChem CID: 46735804

CALCULATED PROPERTIES

• Acid pKa: 11.510306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2879186
• LogD (pH = 7.4): 3.3361852
• Log P: 3.3368695
• Molar Refractivity: 92.623 cm^3
• Polarizability: 34.508003 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