3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C25H29N3O3 — CID 110548233

IUPAC3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCN(C)CC3)C2=O)c1
InChIInChI=1S/C25H29N3O3/c1-5-31-21-8-6-7-20(16-21)28-24(29)22(19-10-9-17(2)18(3)15-19)23(25(28)30)27-13-11-26(4)12-14-27/h6-10,15-16H,5,11-14H2,1-4H3
InChIKeyMZXOACSGDSGNHT-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.23
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110548233) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110548233
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCOc1cccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCN(C)CC3)C2=O)c1
InChIInChI=1S/C25H29N3O3/c1-5-31-21-8-6-7-20(16-21)28-24(29)22(19-10-9-17(2)18(3)15-19)23(25(28)30)27-13-11-26(4)12-14-27/h6-10,15-16H,5,11-14H2,1-4H3
InChIKeyMZXOACSGDSGNHT-UHFFFAOYSA-N
XLogP3.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.23
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

1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548182
3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110582083
3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110568997
3-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110563810
1-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547437
1-(3-ethoxyphenyl)-3-phenyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110558487
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110548167
1-(3-methylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574057
3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110548165
4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide
CID 110550263
3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571638
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110588547

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110548233) is 3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CCOc1cccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCN(C)CC3)C2=O)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is MZXOACSGDSGNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-5-31-21-8-6-7-20(16-21)28-24(29)22(19-10-9-17(2)18(3)15-19)23(25(28)30)27-13-11-26(4)12-14-27/h6-10,15-16H,5,11-14H2,1-4H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 419.53 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110548233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).