4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide

C26H22ClN3O3 — CID 1194939

IUPAC4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c(C)c1
InChIInChI=1S/C26H22ClN3O3/c1-16-8-13-21(17(2)14-16)29-24(31)19-9-11-20(12-10-19)28-23-22(27)25(32)30(26(23)33)15-18-6-4-3-5-7-18/h3-14,28H,15H2,1-2H3,(H,29,31)
InChIKeyMCLNICSMOOYPBB-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.99
Rot. Bonds6

About 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide

4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide (PubChem CID 1194939) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide
PubChem CID1194939
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c(C)c1
InChIInChI=1S/C26H22ClN3O3/c1-16-8-13-21(17(2)14-16)29-24(31)19-9-11-20(12-10-19)28-23-22(27)25(32)30(26(23)33)15-18-6-4-3-5-7-18/h3-14,28H,15H2,1-2H3,(H,29,31)
InChIKeyMCLNICSMOOYPBB-UHFFFAOYSA-N
XLogP4.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,4,6-trimethylphenyl)benzamide
CID 1178256
1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione
CID 720409
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2-ethylphenyl)benzamide
CID 1194962
(2,4-dimethylphenyl) 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoate
CID 1178260
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chlorophenyl)benzamide
CID 1194953
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 1407640
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1178263
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1407639
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide
CID 1194865
N-(2,4-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 46338154
methyl 3-[[3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]benzoyl]amino]benzoate
CID 1194869
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-cyclopentyl-4-methylbenzamide
CID 1407652

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide?
The IUPAC name of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide (CID 1194939) is 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide?
The canonical SMILES for 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c(C)c1.
What is the InChIKey of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide?
The InChIKey is MCLNICSMOOYPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-16-8-13-21(17(2)14-16)29-24(31)19-9-11-20(12-10-19)28-23-22(27)25(32)30(26(23)33)15-18-6-4-3-5-7-18/h3-14,28H,15H2,1-2H3,(H,29,31).
What are the key properties of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide?
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide has a molecular weight of 459.93 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4-dimethylphenyl)benzamide is sourced from PubChem (CID 1194939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).