N'-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carbohydrazide

• ChemBase ID: 61027
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1(C(=O)CC(C1=O)NNC(=O)C1CNCCC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)CC(C1=O)NNC(=O)C1CCCNC1
• InChI: InChI=1S/C18H24N4O4/c1-2-26-14-7-5-13(6-8-14)22-16(23)10-15(18(22)25)20-21-17(24)12-4-3-9-19-11-12/h5-8,12,15,19-20H,2-4,9-11H2,1H3,(H,21,24)
• InChIKey: OLWWEZGFPDSZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carbohydrazide
• IUPAC Traditional name: N'-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carbohydrazide
• Synonyms: N'-[1-(4-Ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-piperidine-3-carbohydrazide

Database IDs

• MDL Number: MFCD19103591
• PubChem SID: 162026768
• PubChem CID: 56760866

CALCULATED PROPERTIES

• Acid pKa: 11.315803
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1388772
• LogD (pH = 7.4): -2.1185977
• Log P: -0.120187595
• Molar Refractivity: 104.7995 cm^3
• Polarizability: 37.111874 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false