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

C25H29N3O3 — CID 110557336

IUPAC1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(OC)cc3)C(=O)N(c3ccc(C)c(C)c3)C2=O)CC1
InChIInChI=1S/C25H29N3O3/c1-5-26-12-14-27(15-13-26)23-22(19-7-10-21(31-4)11-8-19)24(29)28(25(23)30)20-9-6-17(2)18(3)16-20/h6-11,16H,5,12-15H2,1-4H3
InChIKeyMBHLUFDGPVWEGS-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.23
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110557336) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110557336
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(OC)cc3)C(=O)N(c3ccc(C)c(C)c3)C2=O)CC1
InChIInChI=1S/C25H29N3O3/c1-5-26-12-14-27(15-13-26)23-22(19-7-10-21(31-4)11-8-19)24(29)28(25(23)30)20-9-6-17(2)18(3)16-20/h6-11,16H,5,12-15H2,1-4H3
InChIKeyMBHLUFDGPVWEGS-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

3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110557862
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570592
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557674
3-(4-ethylpiperazin-1-yl)-1-(4-methoxyphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575861
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110557217
1-(3,4-dimethylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547437
3-(4-ethylpiperazin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557994
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110549682
1-(5-chloro-2-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557924
1-ethyl-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556315
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544987

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110557336) is 1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(OC)cc3)C(=O)N(c3ccc(C)c(C)c3)C2=O)CC1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is MBHLUFDGPVWEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-5-26-12-14-27(15-13-26)23-22(19-7-10-21(31-4)11-8-19)24(29)28(25(23)30)20-9-6-17(2)18(3)16-20/h6-11,16H,5,12-15H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)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 1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110557336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).