3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C25H29N3O4 — CID 110564803

IUPAC3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(c3ccc(OC)c(OC)c3)=C(N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C25H29N3O4/c1-5-17-6-9-19(10-7-17)28-24(29)22(18-8-11-20(31-3)21(16-18)32-4)23(25(28)30)27-14-12-26(2)13-15-27/h6-11,16H,5,12-15H2,1-4H3
InChIKeyPCQKNGZPVSBXEH-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.80
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110564803) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110564803
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(c3ccc(OC)c(OC)c3)=C(N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C25H29N3O4/c1-5-17-6-9-19(10-7-17)28-24(29)22(18-8-11-20(31-3)21(16-18)32-4)23(25(28)30)27-14-12-26(2)13-15-27/h6-11,16H,5,12-15H2,1-4H3
InChIKeyPCQKNGZPVSBXEH-UHFFFAOYSA-N
XLogP2.80
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564799
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570639
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110564903
3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110564834
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
3-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110563810
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548182
1-(4-ethylphenyl)-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573681
1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560737
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110565149
1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557232
3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548233

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110564803) is 3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CCc1ccc(N2C(=O)C(c3ccc(OC)c(OC)c3)=C(N3CCN(C)CC3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is PCQKNGZPVSBXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-5-17-6-9-19(10-7-17)28-24(29)22(18-8-11-20(31-3)21(16-18)32-4)23(25(28)30)27-14-12-26(2)13-15-27/h6-11,16H,5,12-15H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 435.52 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110564803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).