4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide

C27H24ClN3O3 — CID 1178256

IUPAC4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c(C)c1
InChIInChI=1S/C27H24ClN3O3/c1-16-13-17(2)23(18(3)14-16)30-25(32)20-9-11-21(12-10-20)29-24-22(28)26(33)31(27(24)34)15-19-7-5-4-6-8-19/h4-14,29H,15H2,1-3H3,(H,30,32)
InChIKeyNUNBWQYUOMXVCM-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.30
Rot. Bonds6

About 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide

4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide (PubChem CID 1178256) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
PubChem CID1178256
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c(C)c1
InChIInChI=1S/C27H24ClN3O3/c1-16-13-17(2)23(18(3)14-16)30-25(32)20-9-11-21(12-10-20)29-24-22(28)26(33)31(27(24)34)15-19-7-5-4-6-8-19/h4-14,29H,15H2,1-3H3,(H,30,32)
InChIKeyNUNBWQYUOMXVCM-UHFFFAOYSA-N
XLogP5.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.30
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-dimethylphenyl)benzamide
CID 1194939
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chlorophenyl)benzamide
CID 1194953
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-iodophenyl)benzamide
CID 1194956
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-[(1S)-1-phenylethyl]benzamide
CID 1178263
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 1407640
1-benzyl-3-chloro-4-(2,4-dimethylanilino)pyrrole-2,5-dione
CID 720409
3-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(4-fluorophenyl)benzamide
CID 1194865
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]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1407639
1-benzyl-3-chloro-4-[4-(4-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione
CID 1194977

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide?
The IUPAC name of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide (CID 1178256) is 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide.
What is the SMILES notation for 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide?
The canonical SMILES for 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide is Cc1cc(C)c(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-(2,4,6-trimethylphenyl)benzamide?
The InChIKey is NUNBWQYUOMXVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-16-13-17(2)23(18(3)14-16)30-25(32)20-9-11-21(12-10-20)29-24-22(28)26(33)31(27(24)34)15-19-7-5-4-6-8-19/h4-14,29H,15H2,1-3H3,(H,30,32).
What are the key properties of 4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide?
4-[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]-N-(2,4,6-trimethylphenyl)benzamide has a molecular weight of 473.96 g/mol, XLogP of 5.30, 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-(2,4,6-trimethylphenyl)benzamide is sourced from PubChem (CID 1178256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).