N-(2,3-dihydro-1H-inden-2-yl)-2-(piperazin-1-yl)acetamide dihydrochloride

• ChemBase ID: 55249
• Molecular Formular: C15H23Cl2N3O
• Molecular Mass: 332.26862
• Monoisotopic Mass: 331.12181773
• SMILES: C(=O)(NC1Cc2c(C1)cccc2)CN1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(CN1CCNCC1)NC1Cc2c(C1)cccc2.Cl.Cl
• InChI: InChI=1S/C15H21N3O.2ClH/c19-15(11-18-7-5-16-6-8-18)17-14-9-12-3-1-2-4-13(12)10-14;;/h1-4,14,16H,5-11H2,(H,17,19);2*1H
• InChIKey: LVIWVPJZMZNPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-(piperazin-1-yl)acetamide dihydrochloride
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-(piperazin-1-yl)acetamide dihydrochloride
• Synonyms: N-(2,3-Dihydro-1H-inden-2-yl)-2-piperazin-1-ylacetamide dihydrochloride

Database IDs

• MDL Number: MFCD13248762
• PubChem SID: 162060012
• PubChem CID: 56773515

CALCULATED PROPERTIES

• Acid pKa: 15.630331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3627086
• LogD (pH = 7.4): -0.86112005
• Log P: 0.66174775
• Molar Refractivity: 75.8944 cm^3
• Polarizability: 29.70636 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false