2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione

C20H21N3O2 — CID 8597984

IUPAC2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21N3O2/c24-19-17-8-4-5-9-18(17)20(25)23(19)15-12-21-10-13-22(14-11-21)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyXJIVMDLRFJXHEY-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.10
Rot. Bonds4

About 2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione

2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 8597984) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione
PubChem CID8597984
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21N3O2/c24-19-17-8-4-5-9-18(17)20(25)23(19)15-12-21-10-13-22(14-11-21)16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyXJIVMDLRFJXHEY-UHFFFAOYSA-N
XLogP2.10
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione (CID 8597984) is 2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is XJIVMDLRFJXHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-19-17-8-4-5-9-18(17)20(25)23(19)15-12-21-10-13-22(14-11-21)16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 335.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8597984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).