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

C20H22N3O3+ — CID 8690663

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H21N3O3/c24-16-7-5-15(6-8-16)22-12-9-21(10-13-22)11-14-23-19(25)17-3-1-2-4-18(17)20(23)26/h1-8,24H,9-14H2/p+1
InChIKeyMTDBVDBANOIYFR-UHFFFAOYSA-O
MW352.41 g/mol
LogP0.39
Rot. Bonds4

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

2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 8690663) has the molecular formula C20H22N3O3+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione
PubChem CID8690663
Molecular FormulaC20H22N3O3+
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H21N3O3/c24-16-7-5-15(6-8-16)22-12-9-21(10-13-22)11-14-23-19(25)17-3-1-2-4-18(17)20(23)26/h1-8,24H,9-14H2/p+1
InChIKeyMTDBVDBANOIYFR-UHFFFAOYSA-O
XLogP0.39
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]ethyl]isoindole-1,3-dione
CID 9259670
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
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
1-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzo[cd]indol-2-one
CID 7394258
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
2-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)ethyl]isoindole-1,3-dione
CID 8554728
2-[2-(1-phenylpiperidin-4-yl)ethyl]isoindole-1,3-dione
CID 166451914

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione (CID 8690663) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC[NH+]1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is MTDBVDBANOIYFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O3/c24-16-7-5-15(6-8-16)22-12-9-21(10-13-22)11-14-23-19(25)17-3-1-2-4-18(17)20(23)26/h1-8,24H,9-14H2/p+1.
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 352.41 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8690663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).