1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione

C19H17ClN2O2 — CID 720409

IUPAC1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C19H17ClN2O2/c1-12-8-9-15(13(2)10-12)21-17-16(20)18(23)22(19(17)24)11-14-6-4-3-5-7-14/h3-10,21H,11H2,1-2H3
InChIKeyZHAQHPGNEBMIMO-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.73
Rot. Bonds4

About 1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione

1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione (PubChem CID 720409) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione
PubChem CID720409
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c(C)c1
InChIInChI=1S/C19H17ClN2O2/c1-12-8-9-15(13(2)10-12)21-17-16(20)18(23)22(19(17)24)11-14-6-4-3-5-7-14/h3-10,21H,11H2,1-2H3
InChIKeyZHAQHPGNEBMIMO-UHFFFAOYSA-N
XLogP3.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide
CID 1194939
(2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate
CID 1178260
1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110584853
3-chloro-1-(2-chlorophenyl)-4-(2,4-dimethylanilino)pyrrole-2,5-dione
CID 1185248
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
CID 1178256
3-chloro-1-(4-chlorophenyl)-4-(2,4-dimethylanilino)pyrrole-2,5-dione
CID 1185285
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-cyclopentyl-4-methylbenzamide
CID 1407652
1-benzyl-3-(4-chloro-2-methylanilino)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
CID 1194837
3-(5-chloro-2-methylanilino)-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594305
3-(2,5-dimethylanilino)-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594709
1-benzyl-3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)pyrrole-2,5-dione
CID 110599221
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 1407640

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione (CID 720409) is 1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione is Cc1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c(C)c1.
What is the InChIKey of 1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione?
The InChIKey is ZHAQHPGNEBMIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-12-8-9-15(13(2)10-12)21-17-16(20)18(23)22(19(17)24)11-14-6-4-3-5-7-14/h3-10,21H,11H2,1-2H3.
What are the key properties of 1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione?
1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione has a molecular weight of 340.81 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 720409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).