3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

C22H23ClN4O2 — CID 110569459

IUPAC3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccncc3)C2=O)CC1
InChIInChI=1S/C22H23ClN4O2/c1-2-25-11-13-26(14-12-25)20-19(17-3-5-18(23)6-4-17)21(28)27(22(20)29)15-16-7-9-24-10-8-16/h3-10H,2,11-15H2,1H3
InChIKeyCIOCNDWLZJIHBP-UHFFFAOYSA-N
MW410.91 g/mol
LogP2.65
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110569459) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110569459
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccncc3)C2=O)CC1
InChIInChI=1S/C22H23ClN4O2/c1-2-25-11-13-26(14-12-25)20-19(17-3-5-18(23)6-4-17)21(28)27(22(20)29)15-16-7-9-24-10-8-16/h3-10H,2,11-15H2,1H3
InChIKeyCIOCNDWLZJIHBP-UHFFFAOYSA-N
XLogP2.65
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569428
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544101
1-benzyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559262
3-phenyl-4-(4-phenylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110559226
3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110576552
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110575045
3-(4-ethylpiperazin-1-yl)-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558902
3-(4-chlorophenyl)-4-(4-phenylpiperazin-1-yl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569430
3-phenyl-1-(pyridin-4-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559229
1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568058
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110570804
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110571179

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110569459) is 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(Cl)cc3)C(=O)N(Cc3ccncc3)C2=O)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is CIOCNDWLZJIHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-2-25-11-13-26(14-12-25)20-19(17-3-5-18(23)6-4-17)21(28)27(22(20)29)15-16-7-9-24-10-8-16/h3-10H,2,11-15H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 410.91 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110569459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).