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

C17H21NO3 — CID 3072372

IUPACmethyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCc1ccc(NC2=CC(=O)C(C(=O)OC)C(C)C2)cc1
InChIInChI=1S/C17H21NO3/c1-4-12-5-7-13(8-6-12)18-14-9-11(2)16(15(19)10-14)17(20)21-3/h5-8,10-11,16,18H,4,9H2,1-3H3
InChIKeyJUSHIWVTRFXHCW-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.94
Rot. Bonds4

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

methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 3072372) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID3072372
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCc1ccc(NC2=CC(=O)C(C(=O)OC)C(C)C2)cc1
InChIInChI=1S/C17H21NO3/c1-4-12-5-7-13(8-6-12)18-14-9-11(2)16(15(19)10-14)17(20)21-3/h5-8,10-11,16,18H,4,9H2,1-3H3
InChIKeyJUSHIWVTRFXHCW-UHFFFAOYSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(4'-chlorophenyl)amino-6-methyl-2-oxocyclohex-3-en-1-oate
CID 3073466
5,5-Dimethyl-3-(4-propan-2-ylanilino)cyclohex-2-en-1-one
CID 975395
3-Cyclohexene-1-carboxylic acid, 4-((4-bromophenyl)amino)-6-methyl-2-oxo-, ethyl ester
CID 3073467
Add 196022
CID 197322
3-[(4-Ethylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 744727
Ethyl 4-[(2-fluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 4002999
Methyl 4-[(2,4-difluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 4015890
Methyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 10427225
Ethyl 4-(4-cyanoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15186890
Ethyl 4-(3-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15186908
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 3072372) is methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCc1ccc(NC2=CC(=O)C(C(=O)OC)C(C)C2)cc1.
What is the InChIKey of methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is JUSHIWVTRFXHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-12-5-7-13(8-6-12)18-14-9-11(2)16(15(19)10-14)17(20)21-3/h5-8,10-11,16,18H,4,9H2,1-3H3.
What are the key properties of methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3072372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).