[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate

C18H15ClN2O3 — CID 8018276

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(C#N)cc2)c(Cl)c1
InChIInChI=1S/C18H15ClN2O3/c1-11-7-12(2)17(15(19)8-11)21-16(22)10-24-18(23)14-5-3-13(9-20)4-6-14/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyDQFJFCVWHNNZOP-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.62
Rot. Bonds4

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 8018276) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID8018276
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(C#N)cc2)c(Cl)c1
InChIInChI=1S/C18H15ClN2O3/c1-11-7-12(2)17(15(19)8-11)21-16(22)10-24-18(23)14-5-3-13(9-20)4-6-14/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyDQFJFCVWHNNZOP-UHFFFAOYSA-N
XLogP3.62
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188386
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2638255
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7723024
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30478014
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-chlorobenzoate
CID 7483934
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213537
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7508924
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(dimethylamino)benzoate
CID 8534561
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate (CID 8018276) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc(C#N)cc2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is DQFJFCVWHNNZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-11-7-12(2)17(15(19)8-11)21-16(22)10-24-18(23)14-5-3-13(9-20)4-6-14/h3-8H,10H2,1-2H3,(H,21,22).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 342.78 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 8018276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).