3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione

C24H26ClN3O2 — CID 110570303

IUPAC3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCC(C)N1C(=O)C(c2ccc(Cl)cc2)=C(N2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C24H26ClN3O2/c1-17(2)28-23(29)21(19-8-10-20(25)11-9-19)22(24(28)30)27-14-12-26(13-15-27)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3
InChIKeyYJEQCQYXCDFOCK-UHFFFAOYSA-N
MW423.94 g/mol
LogP3.65
Rot. Bonds5

About 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione

3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione (PubChem CID 110570303) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione
PubChem CID110570303
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCC(C)N1C(=O)C(c2ccc(Cl)cc2)=C(N2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C24H26ClN3O2/c1-17(2)28-23(29)21(19-8-10-20(25)11-9-19)22(24(28)30)27-14-12-26(13-15-27)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3
InChIKeyYJEQCQYXCDFOCK-UHFFFAOYSA-N
XLogP3.65
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 53.65
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 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione (CID 110570303) is 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione is CC(C)N1C(=O)C(c2ccc(Cl)cc2)=C(N2CCN(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The InChIKey is YJEQCQYXCDFOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-17(2)28-23(29)21(19-8-10-20(25)11-9-19)22(24(28)30)27-14-12-26(13-15-27)16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione?
3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione has a molecular weight of 423.94 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110570303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).