1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione

C17H20ClN3O2 — CID 734026

IUPAC1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C17H20ClN3O2/c1-2-19-8-10-20(11-9-19)15-14(18)16(22)21(17(15)23)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyNOCGCITVAUXVKI-UHFFFAOYSA-N
MW333.82 g/mol
LogP1.64
Rot. Bonds4

About 1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione

1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 734026) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID734026
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C17H20ClN3O2/c1-2-19-8-10-20(11-9-19)15-14(18)16(22)21(17(15)23)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
InChIKeyNOCGCITVAUXVKI-UHFFFAOYSA-N
XLogP1.64
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (CID 734026) is 1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is CCN1CCN(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of 1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is NOCGCITVAUXVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c1-2-19-8-10-20(11-9-19)15-14(18)16(22)21(17(15)23)12-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3.
What are the key properties of 1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 333.82 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 734026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).