4-[3-(ethylamino)propanamido]benzamide

• ChemBase ID: 254287
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: C(=O)(c1ccc(NC(=O)CCNCC)cc1)N
• Canonical SMILES: CCNCCC(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C12H17N3O2/c1-2-14-8-7-11(16)15-10-5-3-9(4-6-10)12(13)17/h3-6,14H,2,7-8H2,1H3,(H2,13,17)(H,15,16)
• InChIKey: VKXDVKUVQDDFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(ethylamino)propanamido]benzamide
• IUPAC Traditional name: 4-[3-(ethylamino)propanamido]benzamide
• Synonyms: 4-{[3-(ethylamino)propanoyl]amino}benzamide

Database IDs

• MDL Number: MFCD09802125
• PubChem SID: 164310197
• PubChem CID: 25497566

CALCULATED PROPERTIES

• Acid pKa: 13.513245
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.033949
• LogD (pH = 7.4): -2.1017978
• Log P: 0.16386773
• Molar Refractivity: 67.5817 cm^3
• Polarizability: 25.096287 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.237

Product Information

• Purity: 95%