N-(5-amino-2-methoxyphenyl)-4-tert-butylbenzamide

• ChemBase ID: 22843
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccc(cc1)C(C)(C)C)N
• InChI: InChI=1S/C18H22N2O2/c1-18(2,3)13-7-5-12(6-8-13)17(21)20-15-11-14(19)9-10-16(15)22-4/h5-11H,19H2,1-4H3,(H,20,21)
• InChIKey: LMPNIBXTCMXKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-4-tert-butylbenzamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-4-tert-butylbenzamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-4-(tert-butyl)-benzamide

Database IDs

• MDL Number: MFCD09043933
• PubChem SID: 160986150
• PubChem CID: 16771629

CALCULATED PROPERTIES

• Acid pKa: 12.160793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5728824
• LogD (pH = 7.4): 3.6229043
• Log P: 3.6235898
• Molar Refractivity: 91.421 cm^3
• Polarizability: 33.8841 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false