2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 61605
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: C1(=O)N(C(=O)c2ccccc12)CCN1CCN(CC1)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-27-19-9-5-4-8-18(19)23-13-10-22(11-14-23)12-15-24-20(25)16-6-2-3-7-17(16)21(24)26/h2-9H,10-15H2,1H3
• InChIKey: JRSLARDFVUZKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}isoindole-1,3-dione
• Synonyms: 2-(2-(4-(2-Methoxyphenyl)piperazin-1-yl)ethyl)-isoindoline-1,3-dione

Database IDs

• CAS Number: 99718-67-9
• MDL Number: MFCD11986896
• PubChem SID: 162027346
• PubChem CID: 8687453

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3072615
• LogD (pH = 7.4): 2.440019
• Log P: 2.5163121
• Molar Refractivity: 105.2424 cm^3
• Polarizability: 39.230095 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >99%