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

C25H23N3O3 — CID 110588725

IUPAC3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(Cc3ccccn3)C2=O)c1
InChIInChI=1S/C25H23N3O3/c1-16-10-11-18(13-17(16)2)22-23(27-19-8-6-9-21(14-19)31-3)25(30)28(24(22)29)15-20-7-4-5-12-26-20/h4-14,27H,15H2,1-3H3
InChIKeyPNLMJRPYNGFPBA-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.10
Rot. Bonds6

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

3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110588725) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110588725
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCOc1cccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(Cc3ccccn3)C2=O)c1
InChIInChI=1S/C25H23N3O3/c1-16-10-11-18(13-17(16)2)22-23(27-19-8-6-9-21(14-19)31-3)25(30)28(24(22)29)15-20-7-4-5-12-26-20/h4-14,27H,15H2,1-3H3
InChIKeyPNLMJRPYNGFPBA-UHFFFAOYSA-N
XLogP4.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-4-(3-propoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110600524
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588699
3-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592708
3-(3,5-dimethoxyanilino)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110587659
3-(2,5-dimethoxyanilino)-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110586146
3-(3-fluoroanilino)-4-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110597483
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110593009
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592596
3-(3,4-dimethylphenyl)-4-(3-propoxyanilino)-1-propylpyrrole-2,5-dione
CID 110588825
3-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824
3-anilino-4-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110588532
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587704

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110588725) is 3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is COc1cccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(Cc3ccccn3)C2=O)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is PNLMJRPYNGFPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16-10-11-18(13-17(16)2)22-23(27-19-8-6-9-21(14-19)31-3)25(30)28(24(22)29)15-20-7-4-5-12-26-20/h4-14,27H,15H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 413.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).