2-[(diethylcarbamoyl)amino]-N,N-diethylbenzamide

• ChemBase ID: 53595
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(C(=O)N(CC)CC)c(NC(=O)N(CC)CC)cccc1
• Canonical SMILES: CCN(C(=O)Nc1ccccc1C(=O)N(CC)CC)CC
• InChI: InChI=1S/C16H25N3O2/c1-5-18(6-2)15(20)13-11-9-10-12-14(13)17-16(21)19(7-3)8-4/h9-12H,5-8H2,1-4H3,(H,17,21)
• InChIKey: PMGUCGCSAKGMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diethylcarbamoyl)amino]-N,N-diethylbenzamide
• IUPAC Traditional name: 2-[(diethylcarbamoyl)amino]-N,N-diethylbenzamide
• Synonyms: 2-{[(Diethylamino)carbonyl]amino}-N,N-diethylbenzamide

Database IDs

• MDL Number: MFCD06447095
• PubChem SID: 162058358
• PubChem CID: 4778910

CALCULATED PROPERTIES

• Acid pKa: 11.997076
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6999867
• LogD (pH = 7.4): 2.6999767
• Log P: 2.699987
• Molar Refractivity: 87.2573 cm^3
• Polarizability: 32.066685 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false