[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

C18H22N2O4 — CID 7949074

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C18H22N2O4/c1-20(2)17(22)13-8-10-15(11-9-13)19-16(21)12-24-18(23)14-6-4-3-5-7-14/h3-4,8-11,14H,5-7,12H2,1-2H3,(H,19,21)/t14-/m1/s1
InChIKeyQYYOKLVGVRJHJD-CQSZACIVSA-N
MW330.38 g/mol
LogP2.23
Rot. Bonds5

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7949074) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7949074
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C18H22N2O4/c1-20(2)17(22)13-8-10-15(11-9-13)19-16(21)12-24-18(23)14-6-4-3-5-7-14/h3-4,8-11,14H,5-7,12H2,1-2H3,(H,19,21)/t14-/m1/s1
InChIKeyQYYOKLVGVRJHJD-CQSZACIVSA-N
XLogP2.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949094
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932591
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932317
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932315
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 7782647
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932098
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 16624535
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932593
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-cyclohexylbutanoate
CID 7554889
methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7932212

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7949074) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is CN(C)C(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is QYYOKLVGVRJHJD-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-20(2)17(22)13-8-10-15(11-9-13)19-16(21)12-24-18(23)14-6-4-3-5-7-14/h3-4,8-11,14H,5-7,12H2,1-2H3,(H,19,21)/t14-/m1/s1.
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7949074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).