ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate

C17H23NO3 — CID 2836847

IUPACethyl 3-anilino-2-cyclohexyl-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)15(13-9-5-3-6-10-13)16(19)18-14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3,(H,18,19)
InChIKeyKKLUFSTUXUXXQZ-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.38
Rot. Bonds5

About ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate

ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate (PubChem CID 2836847) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-anilino-2-cyclohexyl-3-oxopropanoate
PubChem CID2836847
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Nameethyl 3-anilino-2-cyclohexyl-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)Nc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)15(13-9-5-3-6-10-13)16(19)18-14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3,(H,18,19)
InChIKeyKKLUFSTUXUXXQZ-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Oxaspiro(4.5)decane-4-carboxamide, 2-oxo-N-phenyl-
CID 208038
3-Furancarboxamide, N-[2,6-bis(1-methylethyl)phe
CID 9930168
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 2-cyclopentylacetate
CID 2343268
2-oxo-N-phenyl-5-propyltetrahydro-3-furancarboxamide
CID 4523608
1-(4-Fluoroanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979310
6-Hexyl-2-oxo-tetrahydro-pyran-3-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10045765
N-[2,6-bis(1-methylethyl)phenyl]-6-heptyltetrahydro-2-oxo-2H-pyran-3-carboxamide
CID 10363695
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid dodecyl ester
CID 10436278
5-ethyl-2-oxo-N-phenyltetrahydro-3-furancarboxamide
CID 3492256
5-isopropyl-2-oxo-N-phenyltetrahydro-3-furancarboxamide
CID 3492261
Ethyl 3-benzyl-2-oxo-3-indolinecarboxylate
CID 16210738
4-Anilino-4-oxobutanoic acid (4-tert-butylcyclohexyl) ester
CID 792875

Frequently Asked Questions

What is the IUPAC name of ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate?
The IUPAC name of ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate (CID 2836847) is ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate is CCOC(=O)C(C(=O)Nc1ccccc1)C1CCCCC1.
What is the InChIKey of ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate?
The InChIKey is KKLUFSTUXUXXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-21-17(20)15(13-9-5-3-6-10-13)16(19)18-14-11-7-4-8-12-14/h4,7-8,11-13,15H,2-3,5-6,9-10H2,1H3,(H,18,19).
What are the key properties of ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate?
ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate has a molecular weight of 289.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate is sourced from PubChem (CID 2836847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).