3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione

C25H29N3O2 — CID 110580126

IUPAC3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)cc3C)C(=O)N(c3ccc(C)cc3)C2=O)CC1
InChIInChI=1S/C25H29N3O2/c1-5-26-12-14-27(15-13-26)23-22(21-11-8-18(3)16-19(21)4)24(29)28(25(23)30)20-9-6-17(2)7-10-20/h6-11,16H,5,12-15H2,1-4H3
InChIKeyGKXVFEMJSWUNIC-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.53
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione

3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110580126) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110580126
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)cc3C)C(=O)N(c3ccc(C)cc3)C2=O)CC1
InChIInChI=1S/C25H29N3O2/c1-5-26-12-14-27(15-13-26)23-22(21-11-8-18(3)16-19(21)4)24(29)28(25(23)30)20-9-6-17(2)7-10-20/h6-11,16H,5,12-15H2,1-4H3
InChIKeyGKXVFEMJSWUNIC-UHFFFAOYSA-N
XLogP3.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
3-(2,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110579351
1-(2,4-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580494
3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110579648
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578687
1-(3-chloro-4-methylphenyl)-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110580209
1-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110580450
1-(3-chloro-4-methylphenyl)-3-(2,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110580203
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110557862
1-(3,4-difluorophenyl)-3-(2,4-dimethylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110580440
1-(4-tert-butylphenyl)-3-(2,4-dimethylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110579907
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570592

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione (CID 110580126) is 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(C)cc3C)C(=O)N(c3ccc(C)cc3)C2=O)CC1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is GKXVFEMJSWUNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-5-26-12-14-27(15-13-26)23-22(21-11-8-18(3)16-19(21)4)24(29)28(25(23)30)20-9-6-17(2)7-10-20/h6-11,16H,5,12-15H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 403.53 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110580126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).