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

C26H31N3O3 — CID 110577658

IUPAC1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C26H31N3O3/c1-5-16-32-21-9-7-20(8-10-21)23-24(28-14-12-27(4)13-15-28)26(31)29(25(23)30)22-11-6-18(2)17-19(22)3/h6-11,17H,5,12-16H2,1-4H3
InChIKeyMSFFMZLOJYYGLQ-UHFFFAOYSA-N
MW433.55 g/mol
LogP3.62
Rot. Bonds6

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

1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110577658) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110577658
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1
InChIInChI=1S/C26H31N3O3/c1-5-16-32-21-9-7-20(8-10-21)23-24(28-14-12-27(4)13-15-28)26(31)29(25(23)30)22-11-6-18(2)17-19(22)3/h6-11,17H,5,12-16H2,1-4H3
InChIKeyMSFFMZLOJYYGLQ-UHFFFAOYSA-N
XLogP3.62
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.62
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-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545763
1-(2,4-dimethylphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582456
1-(2,4-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551860
1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576416
1-(4-methylphenyl)-3-(4-propoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110577575
1,3-bis(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580300
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547933
1-(2,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548089
1-(3-methylphenyl)-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577543
3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110568997
1-(2,5-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548112
1-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110547538

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110577658) is 1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc(C)cc3C)C2=O)cc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is MSFFMZLOJYYGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-5-16-32-21-9-7-20(8-10-21)23-24(28-14-12-27(4)13-15-28)26(31)29(25(23)30)22-11-6-18(2)17-19(22)3/h6-11,17H,5,12-16H2,1-4H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 433.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110577658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).