(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile

C14H22N2O2 — CID 134606886

IUPAC(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile
SMILESCCOC(C)(C)/C=C(\C#N)C(=O)N1CCCCC1
InChIInChI=1S/C14H22N2O2/c1-4-18-14(2,3)10-12(11-15)13(17)16-8-6-5-7-9-16/h10H,4-9H2,1-3H3/b12-10+
InChIKeyUDEJXJYHQBVKJU-ZRDIBKRKSA-N
MW250.34 g/mol
LogP2.26
Rot. Bonds4

About (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile

(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile (PubChem CID 134606886) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile
PubChem CID134606886
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile
SMILESCCOC(C)(C)/C=C(\C#N)C(=O)N1CCCCC1
InChIInChI=1S/C14H22N2O2/c1-4-18-14(2,3)10-12(11-15)13(17)16-8-6-5-7-9-16/h10H,4-9H2,1-3H3/b12-10+
InChIKeyUDEJXJYHQBVKJU-ZRDIBKRKSA-N
XLogP2.26
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
CID 144566209
(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862197
(E)-4-methyl-4-piperazin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
CID 129273118
(Z)-3-(2,2-diethoxyethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862497
(Z)-3-(3-ethoxypropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862187
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
(E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile
CID 170620456
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid
CID 108862214
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-piperidin-1-ylprop-2-enenitrile
CID 108861890
(Z)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
CID 122511966
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]propanoic acid
CID 108862216

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile?
The IUPAC name of (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile (CID 134606886) is (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile.
What is the SMILES notation for (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile?
The canonical SMILES for (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile is CCOC(C)(C)/C=C(\C#N)C(=O)N1CCCCC1.
What is the InChIKey of (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile?
The InChIKey is UDEJXJYHQBVKJU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-18-14(2,3)10-12(11-15)13(17)16-8-6-5-7-9-16/h10H,4-9H2,1-3H3/b12-10+.
What are the key properties of (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile?
(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile has a molecular weight of 250.34 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile is sourced from PubChem (CID 134606886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).