ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate

C13H20N2O2 — CID 4050216

IUPACethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
SMILESCCCN1CCC(=C(C#N)C(=O)OCC)CC1
InChIInChI=1S/C13H20N2O2/c1-3-7-15-8-5-11(6-9-15)12(10-14)13(16)17-4-2/h3-9H2,1-2H3
InChIKeyHHELZRNHMVJGQG-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.88
Rot. Bonds4

About ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate

ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate (PubChem CID 4050216) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
PubChem CID4050216
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate
SMILESCCCN1CCC(=C(C#N)C(=O)OCC)CC1
InChIInChI=1S/C13H20N2O2/c1-3-7-15-8-5-11(6-9-15)12(10-14)13(16)17-4-2/h3-9H2,1-2H3
InChIKeyHHELZRNHMVJGQG-UHFFFAOYSA-N
XLogP1.88
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-[1-(4-fluorophenyl)piperidin-4-ylidene]acetate
CID 58257583
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
ethyl 2-cyano-2-(3,4-dihydro-1H-naphthalen-2-ylidene)acetate
CID 71351323
ethyl 2-cyano-2-[2,3-di(piperidin-1-yl)cycloprop-2-en-1-ylidene]acetate
CID 134982569
ethyl 2-cyano-2-[6-(1-cyano-2-ethoxy-2-oxoethylidene)-1,4,2,5-dithiadiazinan-3-ylidene]acetate
CID 4624992
ethyl (2Z)-2-cyano-2-(6-oxaspiro[4.5]decan-9-ylidene)acetate
CID 138478802
ethyl 2-cyano-2-[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]acetate
CID 11869551
ethyl (2E)-2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 24971665
ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
CID 12910401
ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
CID 92959303
ethyl (2Z)-2-cyano-2-(3-phenyl-1,3-selenazinan-2-ylidene)acetate
CID 102078670
ethyl (2Z)-2-cyano-2-(2,5-dioxo-1-propan-2-ylimidazolidin-4-ylidene)acetate
CID 15581817

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate?
The IUPAC name of ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate (CID 4050216) is ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate?
The canonical SMILES for ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate is CCCN1CCC(=C(C#N)C(=O)OCC)CC1.
What is the InChIKey of ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate?
The InChIKey is HHELZRNHMVJGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-7-15-8-5-11(6-9-15)12(10-14)13(16)17-4-2/h3-9H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate?
ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate has a molecular weight of 236.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(1-propylpiperidin-4-ylidene)acetate is sourced from PubChem (CID 4050216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).