3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione

C25H28ClN3O3 — CID 110569881

IUPAC3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C25H28ClN3O3/c1-32-17-5-12-29-24(30)22(20-8-10-21(26)11-9-20)23(25(29)31)28-15-13-27(14-16-28)18-19-6-3-2-4-7-19/h2-4,6-11H,5,12-18H2,1H3
InChIKeyXYEFCFOCQAPVQE-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.27
Rot. Bonds8

About 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione

3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (PubChem CID 110569881) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
PubChem CID110569881
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(c2ccc(Cl)cc2)=C(N2CCN(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C25H28ClN3O3/c1-32-17-5-12-29-24(30)22(20-8-10-21(26)11-9-20)23(25(29)31)28-15-13-27(14-16-28)18-19-6-3-2-4-7-19/h2-4,6-11H,5,12-18H2,1H3
InChIKeyXYEFCFOCQAPVQE-UHFFFAOYSA-N
XLogP3.27
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110570303
3-(4-ethylpiperazin-1-yl)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110559523
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110568370
1-(3-butoxypropyl)-3-(4-chlorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110570148
1-(3-methoxypropyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110572721
3-(4-ethoxyphenyl)-1-(3-methoxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546843
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
1-butyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559340
1-(2-methoxyethyl)-3-morpholin-4-yl-4-phenylpyrrole-2,5-dione
CID 110559521
1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270
1-benzyl-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110569484
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569428

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione (CID 110569881) is 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is COCCCN1C(=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-(3-methoxypropyl)pyrrole-2,5-dione?
The InChIKey is XYEFCFOCQAPVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-32-17-5-12-29-24(30)22(20-8-10-21(26)11-9-20)23(25(29)31)28-15-13-27(14-16-28)18-19-6-3-2-4-7-19/h2-4,6-11H,5,12-18H2,1H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione?
3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione has a molecular weight of 453.97 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110569881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).