1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione

C16H22ClN3O2+2 — CID 4200118

IUPAC1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
SMILESCC[NH+]1CC[NH+](C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C16H20ClN3O2/c1-2-18-7-9-19(10-8-18)14-11-15(21)20(16(14)22)13-5-3-12(17)4-6-13/h3-6,14H,2,7-11H2,1H3/p+2
InChIKeyOBSSDVAFBMTYPW-UHFFFAOYSA-P
MW323.82 g/mol
LogP-1.22
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione

1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione (PubChem CID 4200118) has the molecular formula C16H22ClN3O2+2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
PubChem CID4200118
Molecular FormulaC16H22ClN3O2+2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
SMILESCC[NH+]1CC[NH+](C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C16H20ClN3O2/c1-2-18-7-9-19(10-8-18)14-11-15(21)20(16(14)22)13-5-3-12(17)4-6-13/h3-6,14H,2,7-11H2,1H3/p+2
InChIKeyOBSSDVAFBMTYPW-UHFFFAOYSA-P
XLogP-1.22
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 2242263
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 6979642
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 7377861
(3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 7024069
(3R)-1-(3,5-dichlorophenyl)-3-[4-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6982522
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7190918
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108662
(3R)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108664

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione (CID 4200118) is 1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione is CC[NH+]1CC[NH+](C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is OBSSDVAFBMTYPW-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H20ClN3O2/c1-2-18-7-9-19(10-8-18)14-11-15(21)20(16(14)22)13-5-3-12(17)4-6-13/h3-6,14H,2,7-11H2,1H3/p+2.
What are the key properties of 1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione?
1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 323.82 g/mol, XLogP of -1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4200118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).