ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

C17H18N2O3 — CID 15186890

IUPACethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(C#N)cc2)CC1C
InChIInChI=1S/C17H18N2O3/c1-3-22-17(21)16-11(2)8-14(9-15(16)20)19-13-6-4-12(10-18)5-7-13/h4-7,9,11,16,19H,3,8H2,1-2H3
InChIKeyRIWQHVAAGPSVKA-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.64
Rot. Bonds4

About ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 15186890) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID15186890
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nameethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(C#N)cc2)CC1C
InChIInChI=1S/C17H18N2O3/c1-3-22-17(21)16-11(2)8-14(9-15(16)20)19-13-6-4-12(10-18)5-7-13/h4-7,9,11,16,19H,3,8H2,1-2H3
InChIKeyRIWQHVAAGPSVKA-UHFFFAOYSA-N
XLogP2.64
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate 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

Ethyl 4-[(2-fluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 4002999
Methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 3072372
Methyl 4-(2-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15186948
Methyl 4-(4-fluoroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15649922
Methyl 6-methyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 15649927
Methyl 6,6-dimethyl-2-oxo-4-[4-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 15649933
Ethyl 4-(4'-fluorophenyl)amino-6-methyl-2-oxocyclohex-3-en-1-oate
CID 15649936
Methyl 4-anilino-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 42599933
Ethyl 2-oxo-6-phenyl-4-{[4-(trifluoromethyl)phenyl]amino}cyclohex-3-ene-1-carboxylate
CID 3439815
Ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 3073468
3-Cyclohexene-1-carboxylic acid, 4-((4-(1,1-dimethylethyl)phenyl)amino)-6-methyl-2-oxo-, ethyl ester
CID 3073469
3-Cyclohexene-1-carboxylic acid, 6-methyl-2-oxo-4-((4-(trifluoromethyl)phenyl)amino)-, ethyl ester
CID 3073470

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 15186890) is ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(C#N)cc2)CC1C.
What is the InChIKey of ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is RIWQHVAAGPSVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-3-22-17(21)16-11(2)8-14(9-15(16)20)19-13-6-4-12(10-18)5-7-13/h4-7,9,11,16,19H,3,8H2,1-2H3.
What are the key properties of ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 15186890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).