N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide

C22H22ClN3O4 — CID 16552137

IUPACN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H22ClN3O4/c1-3-25(13-19(27)24-18-12-16(23)7-4-14(18)2)22(30)15-5-8-17(9-6-15)26-20(28)10-11-21(26)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,27)
InChIKeyLVNTVBKPFIKUEZ-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.40
Rot. Bonds6

About N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide

N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide (PubChem CID 16552137) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide
PubChem CID16552137
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC NameN-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H22ClN3O4/c1-3-25(13-19(27)24-18-12-16(23)7-4-14(18)2)22(30)15-5-8-17(9-6-15)26-20(28)10-11-21(26)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,27)
InChIKeyLVNTVBKPFIKUEZ-UHFFFAOYSA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.40
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

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204321
4-(2,5-dioxopyrrolidin-1-yl)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]benzamide
CID 25161545
4-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-N,N-diethylbenzamide
CID 54834006
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-(difluoromethyl)-N-ethyl-3H-benzimidazole-5-carboxamide
CID 166197234
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dimethyl-N-propylbenzamide
CID 112789981
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42892979
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-oxochromene-3-carboxamide
CID 18112982
methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-methylamino]acetate
CID 60660360
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050657
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide
CID 8539829
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 7696648
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-(2-methylphenoxy)acetyl]amino]acetamide
CID 7761058

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide?
The IUPAC name of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide (CID 16552137) is N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide.
What is the SMILES notation for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide?
The canonical SMILES for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide is CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide?
The InChIKey is LVNTVBKPFIKUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-3-25(13-19(27)24-18-12-16(23)7-4-14(18)2)22(30)15-5-8-17(9-6-15)26-20(28)10-11-21(26)29/h4-9,12H,3,10-11,13H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide?
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide has a molecular weight of 427.89 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-ethylbenzamide is sourced from PubChem (CID 16552137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).