[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate

C17H13ClN2O3 — CID 2626180

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H13ClN2O3/c1-11-14(18)6-3-7-15(11)20-16(21)10-23-17(22)13-5-2-4-12(8-13)9-19/h2-8H,10H2,1H3,(H,20,21)
InChIKeyKGEIEJOFKMJUJT-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.32
Rot. Bonds4

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 2626180) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
PubChem CID2626180
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(C#N)c1
InChIInChI=1S/C17H13ClN2O3/c1-11-14(18)6-3-7-15(11)20-16(21)10-23-17(22)13-5-2-4-12(8-13)9-19/h2-8H,10H2,1H3,(H,20,21)
InChIKeyKGEIEJOFKMJUJT-UHFFFAOYSA-N
XLogP3.32
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 7454911
[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626277
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626302
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851731
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 2626390
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 28566936
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904220
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate (CID 2626180) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate is Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(C#N)c1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is KGEIEJOFKMJUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-11-14(18)6-3-7-15(11)20-16(21)10-23-17(22)13-5-2-4-12(8-13)9-19/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 328.76 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 2626180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).