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

C26H31N3O2 — CID 110549682

IUPAC3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)c(C)c3)C(=O)N(c3cc(C)cc(C)c3)C2=O)CC1
InChIInChI=1S/C26H31N3O2/c1-6-27-9-11-28(12-10-27)24-23(21-8-7-19(4)20(5)16-21)25(30)29(26(24)31)22-14-17(2)13-18(3)15-22/h7-8,13-16H,6,9-12H2,1-5H3
InChIKeyQTFJKLXOBPEOBY-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.84
Rot. Bonds4

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

3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110549682) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110549682
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)c(C)c3)C(=O)N(c3cc(C)cc(C)c3)C2=O)CC1
InChIInChI=1S/C26H31N3O2/c1-6-27-9-11-28(12-10-27)24-23(21-8-7-19(4)20(5)16-21)25(30)29(26(24)31)22-14-17(2)13-18(3)15-22/h7-8,13-16H,6,9-12H2,1-5H3
InChIKeyQTFJKLXOBPEOBY-UHFFFAOYSA-N
XLogP3.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.84
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-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110549675
3-(4-chlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570592
1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557336
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570915
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548777
3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110580126
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557674
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548182
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110557862
1-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547267
3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548233
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110564903

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione (CID 110549682) is 3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(C)c(C)c3)C(=O)N(c3cc(C)cc(C)c3)C2=O)CC1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is QTFJKLXOBPEOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-6-27-9-11-28(12-10-27)24-23(21-8-7-19(4)20(5)16-21)25(30)29(26(24)31)22-14-17(2)13-18(3)15-22/h7-8,13-16H,6,9-12H2,1-5H3.
What are the key properties of 3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 417.55 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110549682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).