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

C24H25N3O4 — CID 110578215

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)c1
InChIInChI=1S/C24H25N3O4/c1-15-4-6-18(16(2)12-15)21-22(26-10-8-25(3)9-11-26)24(29)27(23(21)28)17-5-7-19-20(13-17)31-14-30-19/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyQMEHPBMPUQWMJQ-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.56
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110578215) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110578215
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)c1
InChIInChI=1S/C24H25N3O4/c1-15-4-6-18(16(2)12-15)21-22(26-10-8-25(3)9-11-26)24(29)27(23(21)28)17-5-7-19-20(13-17)31-14-30-19/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyQMEHPBMPUQWMJQ-UHFFFAOYSA-N
XLogP2.56
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.56
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-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110580612
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578193
1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578224
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110578219
1,3-bis(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580300
1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110577843
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110580610
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110580621
3-(2,4-dimethylphenyl)-1-(2-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579487
3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110580126
1-(3-chloro-4-methylphenyl)-3-(2,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110580203

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110578215) is 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is QMEHPBMPUQWMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-15-4-6-18(16(2)12-15)21-22(26-10-8-25(3)9-11-26)24(29)27(23(21)28)17-5-7-19-20(13-17)31-14-30-19/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 419.48 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110578215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).