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

C16H18ClN3O2 — CID 653933

IUPAC1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C16H18ClN3O2/c1-18-7-9-19(10-8-18)14-13(17)15(21)20(16(14)22)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyUEQSRFKBWLOPFU-UHFFFAOYSA-N
MW319.79 g/mol
LogP1.25
Rot. Bonds3

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

1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 653933) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID653933
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C16H18ClN3O2/c1-18-7-9-19(10-8-18)14-13(17)15(21)20(16(14)22)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyUEQSRFKBWLOPFU-UHFFFAOYSA-N
XLogP1.25
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 653933) is 1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CN1CCN(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of 1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is UEQSRFKBWLOPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-18-7-9-19(10-8-18)14-13(17)15(21)20(16(14)22)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3.
What are the key properties of 1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-benzyl-3-chloro-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 319.79 g/mol, XLogP of 1.25, 3 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-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 653933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).