3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione

C22H22ClN3O2 — CID 110570804

IUPAC3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C22H22ClN3O2/c1-2-24-12-14-25(15-13-24)20-19(16-8-10-17(23)11-9-16)21(27)26(22(20)28)18-6-4-3-5-7-18/h3-11H,2,12-15H2,1H3
InChIKeyWYGDIBUFNREMNJ-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.26
Rot. Bonds4

About 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione

3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione (PubChem CID 110570804) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
PubChem CID110570804
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(c3ccccc3)C2=O)CC1
InChIInChI=1S/C22H22ClN3O2/c1-2-24-12-14-25(15-13-24)20-19(16-8-10-17(23)11-9-16)21(27)26(22(20)28)18-6-4-3-5-7-18/h3-11H,2,12-15H2,1H3
InChIKeyWYGDIBUFNREMNJ-UHFFFAOYSA-N
XLogP3.26
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570915
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110570511
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110568790
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570592
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110558664
1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545239
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110564903
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110571179
1-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554576
3-(4-chlorophenyl)-1-(3-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570917
3-(4-ethylpiperazin-1-yl)-4-phenyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561352
3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571088

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione (CID 110570804) is 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(c3ccccc3)C2=O)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione?
The InChIKey is WYGDIBUFNREMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-2-24-12-14-25(15-13-24)20-19(16-8-10-17(23)11-9-16)21(27)26(22(20)28)18-6-4-3-5-7-18/h3-11H,2,12-15H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione has a molecular weight of 395.89 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110570804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).