3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C24H20ClN3O2 — CID 110599182

IUPAC3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3cccnc3)C2=O)c1C
InChIInChI=1S/C24H20ClN3O2/c1-15-5-3-7-20(16(15)2)27-22-21(18-8-10-19(25)11-9-18)23(29)28(24(22)30)14-17-6-4-12-26-13-17/h3-13,27H,14H2,1-2H3
InChIKeyYNKPLVUHTBMEJC-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.74
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110599182) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110599182
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3cccnc3)C2=O)c1C
InChIInChI=1S/C24H20ClN3O2/c1-15-5-3-7-20(16(15)2)27-22-21(18-8-10-19(25)11-9-18)23(29)28(24(22)30)14-17-6-4-12-26-13-17/h3-13,27H,14H2,1-2H3
InChIKeyYNKPLVUHTBMEJC-UHFFFAOYSA-N
XLogP4.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110599163
3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587722
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110599430
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590575
1-benzyl-3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110599221
3-(3-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110599148
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110592736
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-(2,3-dimethylanilino)pyrrole-2,5-dione
CID 110599929
3-(3-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110586413
3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110600562
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110548696
3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594305

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110599182) is 3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is Cc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(Cc3cccnc3)C2=O)c1C.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is YNKPLVUHTBMEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-15-5-3-7-20(16(15)2)27-22-21(18-8-10-19(25)11-9-18)23(29)28(24(22)30)14-17-6-4-12-26-13-17/h3-13,27H,14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 417.90 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110599182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).