2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione

C22H27N3O3+2 — CID 9259670

IUPAC2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[NH+]1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C22H25N3O3/c26-21-19-8-4-5-9-20(19)22(27)25(21)15-14-23-10-12-24(13-11-23)16-17-28-18-6-2-1-3-7-18/h1-9H,10-17H2/p+2
InChIKeyZWBYQKHBGCBOOE-UHFFFAOYSA-P
MW381.48 g/mol
LogP-0.86
Rot. Bonds7

About 2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione

2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 9259670) has the molecular formula C22H27N3O3+2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione
PubChem CID9259670
Molecular FormulaC22H27N3O3+2
Molecular Weight381.48 g/mol
Exact Mass381.20
IUPAC Name2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[NH+]1CC[NH+](CCOc2ccccc2)CC1
InChIInChI=1S/C22H25N3O3/c26-21-19-8-4-5-9-20(19)22(27)25(21)15-14-23-10-12-24(13-11-23)16-17-28-18-6-2-1-3-7-18/h1-9H,10-17H2/p+2
InChIKeyZWBYQKHBGCBOOE-UHFFFAOYSA-P
XLogP-0.86
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8597983
2-[2-[methyl(2-phenoxyethyl)amino]ethyl]isoindole-1,3-dione
CID 18087450
2-[2-(4-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 2230352
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2-phenoxyethoxy)benzoate
CID 4537323
2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8554728
1-benzhydryl-4-(2-phenoxyethyl)piperazine-1,4-diium
CID 7381343
2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione
CID 8690663
2-[3-oxo-3-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propyl]isoindole-1,3-dione
CID 108546099
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
2-[2-(4-ethylphenoxy)ethyl]isoindole-1,3-dione
CID 17368121
2-[2-[3-(cyclobutylmethoxy)phenoxy]ethyl]isoindole-1,3-dione
CID 67316336

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione (CID 9259670) is 2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC[NH+]1CC[NH+](CCOc2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is ZWBYQKHBGCBOOE-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H25N3O3/c26-21-19-8-4-5-9-20(19)22(27)25(21)15-14-23-10-12-24(13-11-23)16-17-28-18-6-2-1-3-7-18/h1-9H,10-17H2/p+2.
What are the key properties of 2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 381.48 g/mol, XLogP of -0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 9259670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).