N-(5-amino-2-methoxyphenyl)-2-butoxybenzamide

• ChemBase ID: 22876
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(c1c(OCCCC)cccc1)Nc1cc(N)ccc1OC
• Canonical SMILES: CCCCOc1ccccc1C(=O)Nc1cc(N)ccc1OC
• InChI: InChI=1S/C18H22N2O3/c1-3-4-11-23-16-8-6-5-7-14(16)18(21)20-15-12-13(19)9-10-17(15)22-2/h5-10,12H,3-4,11,19H2,1-2H3,(H,20,21)
• InChIKey: RGROSZFUANANKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997199
• PubChem SID: 160986183
• PubChem CID: 28306448

CALCULATED PROPERTIES

• Acid pKa: 11.632025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.198631
• LogD (pH = 7.4): 3.244121
• Log P: 3.2447612
• Molar Refractivity: 93.0919 cm^3
• Polarizability: 34.63668 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false