3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

C25H21N3O4 — CID 110578361

IUPAC3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(Cc3ccncc3)C2=O)c(C)c1
InChIInChI=1S/C25H21N3O4/c1-15-3-5-19(16(2)11-15)22-23(27-18-4-6-20-21(12-18)32-14-31-20)25(30)28(24(22)29)13-17-7-9-26-10-8-17/h3-12,27H,13-14H2,1-2H3
InChIKeyULSSERXAUZQXSA-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.82
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110578361) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110578361
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(Cc3ccncc3)C2=O)c(C)c1
InChIInChI=1S/C25H21N3O4/c1-15-3-5-19(16(2)11-15)22-23(27-18-4-6-20-21(12-18)32-14-31-20)25(30)28(24(22)29)13-17-7-9-26-10-8-17/h3-12,27H,13-14H2,1-2H3
InChIKeyULSSERXAUZQXSA-UHFFFAOYSA-N
XLogP3.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110579114
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572453
3-(1,3-benzodioxol-5-ylamino)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566210
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-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578203
3-(3,4-dimethylanilino)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110586197
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110568269
3-(3,4-dimethylanilino)-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590752
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586086
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578197
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110548628
3-(1,3-benzodioxol-5-ylamino)-1-(pyridin-2-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552706

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110578361) is 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3ccc4c(c3)OCO4)C(=O)N(Cc3ccncc3)C2=O)c(C)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is ULSSERXAUZQXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-15-3-5-19(16(2)11-15)22-23(27-18-4-6-20-21(12-18)32-14-31-20)25(30)28(24(22)29)13-17-7-9-26-10-8-17/h3-12,27H,13-14H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 427.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dimethylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).