ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate

C18H25NO3 — CID 91434018

IUPACethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate
SMILESCC.CCOC(=O)C(=O)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C16H19NO3.C2H6/c1-2-20-16(19)15(18)17-10-8-14(9-11-17)12-13-6-4-3-5-7-13;1-2/h3-7,12H,2,8-11H2,1H3;1-2H3
InChIKeyZZBMHXRVQNVHRK-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.28
Rot. Bonds2

About ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate

ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate (PubChem CID 91434018) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate
PubChem CID91434018
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate
SMILESCC.CCOC(=O)C(=O)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C16H19NO3.C2H6/c1-2-20-16(19)15(18)17-10-8-14(9-11-17)12-13-6-4-3-5-7-13;1-2/h3-7,12H,2,8-11H2,1H3;1-2H3
InChIKeyZZBMHXRVQNVHRK-UHFFFAOYSA-N
XLogP3.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylidenepiperidin-1-yl)-2-oxo-N-phenylacetamide
CID 59864375
4-benzylidene-N'-ethylpiperidine-1-carboximidamide
CID 86814243
N-[2-(4-benzylidenepiperidin-1-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 71977451
ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 3597509
N-[2-(4-benzylidenepiperidin-1-yl)-2-oxoethyl]benzamide
CID 71977454
4-benzylidene-1-methylsulfonylpiperidine
CID 71977085
4-benzylidene-N-(2-ethoxyethyl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 109415315
1-[2-(4-benzylidenepiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 71977444
ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate
CID 90608416
2-[[C-(4-benzylidenepiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide;hydroiodide
CID 109414496
4-benzylidene-N-(2-ethylsulfonylethyl)-N'-methylpiperidine-1-carboximidamide
CID 109414255
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate?
The IUPAC name of ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate (CID 91434018) is ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate.
What is the SMILES notation for ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate?
The canonical SMILES for ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate is CC.CCOC(=O)C(=O)N1CCC(=Cc2ccccc2)CC1.
What is the InChIKey of ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate?
The InChIKey is ZZBMHXRVQNVHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3.C2H6/c1-2-20-16(19)15(18)17-10-8-14(9-11-17)12-13-6-4-3-5-7-13;1-2/h3-7,12H,2,8-11H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate?
ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate has a molecular weight of 303.40 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(4-benzylidenepiperidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 91434018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).