propyl 4-({[2-(dimethylamino)ethyl]carbamoyl}formamido)benzoate

• ChemBase ID: 181277
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C(=O)(C(=O)NCCN(C)C)Nc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)C(=O)NCCN(C)C
• InChI: InChI=1S/C16H23N3O4/c1-4-11-23-16(22)12-5-7-13(8-6-12)18-15(21)14(20)17-9-10-19(2)3/h5-8H,4,9-11H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: LKSKDFLXCXLSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-({[2-(dimethylamino)ethyl]carbamoyl}formamido)benzoate
• IUPAC Traditional name: propyl 4-({[2-(dimethylamino)ethyl]carbamoyl}formamido)benzoate

Database IDs

• PubChem SID: 164237187
• PubChem CID: 1755777

CALCULATED PROPERTIES

• Acid pKa: 10.827955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1555109
• LogD (pH = 7.4): 0.61841965
• Log P: 1.4887357
• Molar Refractivity: 88.7518 cm^3
• Polarizability: 33.440754 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds