ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate

C18H23NO3 — CID 42599697

IUPACethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(NCCc2ccccc2)CC1C
InChIInChI=1S/C18H23NO3/c1-3-22-18(21)17-13(2)11-15(12-16(17)20)19-10-9-14-7-5-4-6-8-14/h4-8,12-13,17,19H,3,9-11H2,1-2H3
InChIKeyYAXJIBPLCJCWME-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.49
Rot. Bonds6

About ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate

ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate (PubChem CID 42599697) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
PubChem CID42599697
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(NCCc2ccccc2)CC1C
InChIInChI=1S/C18H23NO3/c1-3-22-18(21)17-13(2)11-15(12-16(17)20)19-10-9-14-7-5-4-6-8-14/h4-8,12-13,17,19H,3,9-11H2,1-2H3
InChIKeyYAXJIBPLCJCWME-UHFFFAOYSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.49
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

6-methyl-4-[(2-phenylethyl)amino]-3-propanoyl-2H-pyran-2-one
CID 1510373
Ethyl 1-(2-{[2-(4-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate
CID 16194071
Ethyl 1-(2-{[2-(3-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate
CID 16193832
Ethyl 1-{3,4-dioxo-2-[(2-phenylethyl)amino]cyclobut-1-en-1-yl}piperidine-3-carboxylate
CID 16193934
Cyclohex-2-enone, 5-phenyl-3-[(tetrahydrofuran-2-ylmethyl)amino]-
CID 2866426
3-acetyl-6-methyl-4-[(2-phenylethyl)amino]-2H-pyran-2-one
CID 750712
Ethyl 2-oxo-6-phenyl-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 9995716
Methyl 4-(benzylamino)-6-methyl-2-oxocyclohex-3-en-1-oate
CID 10333491
Methyl 2-oxo-6-phenyl-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 9971960
Methyl 4-(benzylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 10108112
Methyl 6,6-dimethyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate
CID 15649947
Methyl 4-[(4-chlorophenyl)methylamino]-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15649949

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate (CID 42599697) is ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(NCCc2ccccc2)CC1C.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
The InChIKey is YAXJIBPLCJCWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-22-18(21)17-13(2)11-15(12-16(17)20)19-10-9-14-7-5-4-6-8-14/h4-8,12-13,17,19H,3,9-11H2,1-2H3.
What are the key properties of ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate?
ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-(2-phenylethylamino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42599697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).