3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-[2-(phenylamino)ethyl]propanamide

• ChemBase ID: 167713
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: C(Nc1ccccc1)CNC(=O)CCN1C(=O)C=CC1=O
• Canonical SMILES: O=C(CCN1C(=O)C=CC1=O)NCCNc1ccccc1
• InChI: InChI=1S/C15H17N3O3/c19-13(8-11-18-14(20)6-7-15(18)21)17-10-9-16-12-4-2-1-3-5-12/h1-7,16H,8-11H2,(H,17,19)
• InChIKey: BLRBNDGSBGQTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-[2-(phenylamino)ethyl]propanamide
• IUPAC Traditional name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-(phenylamino)ethyl]propanamide
• Synonyms: 2,5-Dihydro-2,5-dioxo-N-[2-(phenylamino)ethyl]-1H-pyrrole-1-propanamide

Database IDs

• CAS Number: 1018676-92-0
• PubChem SID: 162261846
• PubChem CID: 71316196

CALCULATED PROPERTIES

• Acid pKa: 15.655286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.038617928
• LogD (pH = 7.4): -0.0064247185
• Log P: -0.005998363
• Molar Refractivity: 80.0338 cm^3
• Polarizability: 29.589157 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Orange Solid

DETAILS

Toronto Research Chemicals - D449545

Crosslinking reagent.