N-[2-(piperazin-1-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 117740
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(C(=O)NCCN2CCNCC2)occc1
• Canonical SMILES: O=C(c1ccco1)NCCN1CCNCC1
• InChI: InChI=1S/C11H17N3O2/c15-11(10-2-1-9-16-10)13-5-8-14-6-3-12-4-7-14/h1-2,9,12H,3-8H2,(H,13,15)
• InChIKey: DJPGWXSFDPFXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperazin-1-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(piperazin-1-yl)ethyl]furan-2-carboxamide
• Synonyms: N-(2-piperazin-1-ylethyl)-2-furamide dihydrochloride; N-(2-piperazin-1-ylethyl)-2-furamide

Database IDs

• MDL Number: MFCD04571817
• PubChem SID: 162107192
• PubChem CID: 28273862

CALCULATED PROPERTIES

• Acid pKa: 14.0126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5316482
• LogD (pH = 7.4): -2.2177873
• Log P: -0.40947503
• Molar Refractivity: 61.1985 cm^3
• Polarizability: 23.423258 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.296
• Hydrophobicity(logP): 0.027

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl