N-[2-(piperazin-1-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 115969
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCCN1CCNCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCCN1CCNCC1
• InChI: InChI=1S/C14H19N3O3/c18-14(16-5-8-17-6-3-15-4-7-17)11-1-2-12-13(9-11)20-10-19-12/h1-2,9,15H,3-8,10H2,(H,16,18)
• InChIKey: GBHHNIUWVXEDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperazin-1-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[2-(piperazin-1-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(2-piperazin-1-ylethyl)-1,3-benzodioxole-5-carboxamide

Database IDs

• MDL Number: MFCD11583747
• PubChem SID: 162101653
• PubChem CID: 28273936

CALCULATED PROPERTIES

• Acid pKa: 14.60293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9752033
• LogD (pH = 7.4): -1.6589792
• Log P: 0.1535118
• Molar Refractivity: 74.5745 cm^3
• Polarizability: 29.01565 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.044

Product Information

• Purity: 95%