1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione

C26H29N3O4 — CID 110578219

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)c1
InChIInChI=1S/C26H29N3O4/c1-16-5-7-20(17(2)13-16)23-24(28(4)18-9-11-27(3)12-10-18)26(31)29(25(23)30)19-6-8-21-22(14-19)33-15-32-21/h5-8,13-14,18H,9-12,15H2,1-4H3
InChIKeyDZORXZURGCVKAN-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.34
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione

1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 110578219) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
PubChem CID110578219
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)c1
InChIInChI=1S/C26H29N3O4/c1-16-5-7-20(17(2)13-16)23-24(28(4)18-9-11-27(3)12-10-18)26(31)29(25(23)30)19-6-8-21-22(14-19)33-15-32-21/h5-8,13-14,18H,9-12,15H2,1-4H3
InChIKeyDZORXZURGCVKAN-UHFFFAOYSA-N
XLogP3.34
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.34
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

1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578215
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110578697
1-(3-chloro-4-methylphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574378
1-(1,3-benzodioxol-5-yl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578224
1-[(4-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110578114
1-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110566903
3-(3,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110550305
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110580612
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
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
3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione
CID 110545929

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione (CID 110578219) is 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)C3CCN(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-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is DZORXZURGCVKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-16-5-7-20(17(2)13-16)23-24(28(4)18-9-11-27(3)12-10-18)26(31)29(25(23)30)19-6-8-21-22(14-19)33-15-32-21/h5-8,13-14,18H,9-12,15H2,1-4H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 447.54 g/mol, XLogP of 3.34, 4 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-[methyl-(1-methylpiperidin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 110578219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).