N-(5-amino-2-methoxyphenyl)-2-(hexyloxy)benzamide

• ChemBase ID: 22877
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: C(=O)(c1c(OCCCCCC)cccc1)Nc1cc(N)ccc1OC
• Canonical SMILES: CCCCCCOc1ccccc1C(=O)Nc1cc(N)ccc1OC
• InChI: InChI=1S/C20H26N2O3/c1-3-4-5-8-13-25-18-10-7-6-9-16(18)20(23)22-17-14-15(21)11-12-19(17)24-2/h6-7,9-12,14H,3-5,8,13,21H2,1-2H3,(H,22,23)
• InChIKey: JFMLOMIGFNEXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-(hexyloxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-(hexyloxy)benzamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-(hexyloxy)benzamide

Database IDs

• MDL Number: MFCD09997200
• PubChem SID: 160986184
• PubChem CID: 28306449

CALCULATED PROPERTIES

• Acid pKa: 11.632025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0877686
• LogD (pH = 7.4): 4.1332583
• Log P: 4.1338983
• Molar Refractivity: 102.2939 cm^3
• Polarizability: 38.320553 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false