2-[2-(piperazin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 118542
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCN1CCNCC1
• Canonical SMILES: O=C1N(CCN2CCNCC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C14H17N3O2/c18-13-11-3-1-2-4-12(11)14(19)17(13)10-9-16-7-5-15-6-8-16/h1-4,15H,5-10H2
• InChIKey: RNVRPMJIWZILNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperazin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(piperazin-1-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-(2-piperazin-1-ylethyl)-1H-isoindole-1,3(2H)-dione dihydrochloride

Database IDs

• PubChem SID: 162106932
• PubChem CID: 567252

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7257686
• LogD (pH = 7.4): -1.4106688
• Log P: 0.39981526
• Molar Refractivity: 72.986 cm^3
• Polarizability: 27.507107 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.205

Product Information

• Purity: 95%
• Salt Data: 2 HCl