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

C20H26N2O4 — CID 7949094

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C20H26N2O4/c1-3-22(4-2)19(24)15-10-12-17(13-11-15)21-18(23)14-26-20(25)16-8-6-5-7-9-16/h5-6,10-13,16H,3-4,7-9,14H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyQSYBHPQUISULGW-MRXNPFEDSA-N
MW358.44 g/mol
LogP3.01
Rot. Bonds7

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

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7949094) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7949094
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C20H26N2O4/c1-3-22(4-2)19(24)15-10-12-17(13-11-15)21-18(23)14-26-20(25)16-8-6-5-7-9-16/h5-6,10-13,16H,3-4,7-9,14H2,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyQSYBHPQUISULGW-MRXNPFEDSA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.01
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-(dimethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949074
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 8708975
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932317
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932591
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-propanoylpiperidine-3-carboxylate
CID 55817828
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932315
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 16624535
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[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-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7957923
4-[(cyclohex-3-ene-1-carbonylamino)methyl]-N,N-diethylbenzamide
CID 86981254

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7949094) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC=CCC2)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is QSYBHPQUISULGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-3-22(4-2)19(24)15-10-12-17(13-11-15)21-18(23)14-26-20(25)16-8-6-5-7-9-16/h5-6,10-13,16H,3-4,7-9,14H2,1-2H3,(H,21,23)/t16-/m1/s1.
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7949094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).