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

C20H22N3O2+ — CID 8597983

IUPAC2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[NH+]1CCN(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/p+1
InChIKeyXJIVMDLRFJXHEY-UHFFFAOYSA-O
MW336.41 g/mol
LogP0.69
Rot. Bonds4

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

2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 8597983) has the molecular formula C20H22N3O2+ and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
PubChem CID8597983
Molecular FormulaC20H22N3O2+
Molecular Weight336.41 g/mol
Exact Mass336.17
IUPAC Name2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[NH+]1CCN(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/p+1
InChIKeyXJIVMDLRFJXHEY-UHFFFAOYSA-O
XLogP0.69
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8690663
2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione
CID 9259670
2-[2-(1-phenylpiperidin-4-yl)ethyl]isoindole-1,3-dione
CID 166451914
1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one
CID 7394258
2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8554728
2-[4-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione
CID 6999506
bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate
CID 139063276
1-(4-methylphenyl)-4-(2-phenylethyl)piperazin-4-ium
CID 6942812
phenyl 2-(4-phenylpiperazin-1-ium-1-yl)ethanesulfonate
CID 8688088
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 67835959
2-[2-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 46512653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione (CID 8597983) is 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is XJIVMDLRFJXHEY-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 336.41 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8597983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).