3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione

C23H25ClN3O2+ — CID 4109246

IUPAC3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CC[NH+](Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C23H24ClN3O2/c24-20-21(23(29)27(22(20)28)12-11-18-7-3-1-4-8-18)26-15-13-25(14-16-26)17-19-9-5-2-6-10-19/h1-10H,11-17H2/p+1
InChIKeyYEBGRHLATTZKCC-UHFFFAOYSA-O
MW410.93 g/mol
LogP1.45
Rot. Bonds6

About 3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione

3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione (PubChem CID 4109246) has the molecular formula C23H25ClN3O2+ and a molecular weight of 410.93 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione
PubChem CID4109246
Molecular FormulaC23H25ClN3O2+
Molecular Weight410.93 g/mol
Exact Mass410.16
IUPAC Name3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CC[NH+](Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C23H24ClN3O2/c24-20-21(23(29)27(22(20)28)12-11-18-7-3-1-4-8-18)26-15-13-25(14-16-26)17-19-9-5-2-6-10-19/h1-10H,11-17H2/p+1
InChIKeyYEBGRHLATTZKCC-UHFFFAOYSA-O
XLogP1.45
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-benzhydrylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione
CID 4306968
3-chloro-1-(2-phenylethyl)-4-(2-phenylethylamino)pyrrole-2,5-dione
CID 2791448
2-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]isoindole-1,3-dione
CID 6922522
5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
CID 172640834
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110571880
2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride
CID 44657834
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
3-chloro-4-(2-hydroxyanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 724958
3-chloro-4-(4-fluoroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 724968
3-(4-benzylpiperazin-4-ium-1-yl)-6-chlorothiochromen-4-one
CID 7552734
3-(4-methylpiperidin-1-yl)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552363
3-chloro-1-(2-phenylethyl)-4-[4-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione
CID 1194929

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione (CID 4109246) is 3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione is O=C1C(Cl)=C(N2CC[NH+](Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione?
The InChIKey is YEBGRHLATTZKCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24ClN3O2/c24-20-21(23(29)27(22(20)28)12-11-18-7-3-1-4-8-18)26-15-13-25(14-16-26)17-19-9-5-2-6-10-19/h1-10H,11-17H2/p+1.
What are the key properties of 3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione?
3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione has a molecular weight of 410.93 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-4-ium-1-yl)-4-chloro-1-(2-phenylethyl)pyrrole-2,5-dione is sourced from PubChem (CID 4109246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).