[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C19H22N2O4 — CID 2516715

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C19H22N2O4/c1-14-7-9-21(10-8-14)18(22)13-25-19(23)16(12-20)11-15-3-5-17(24-2)6-4-15/h3-6,11,14H,7-10,13H2,1-2H3/b16-11+
InChIKeyCTLJLZIREPLHLS-LFIBNONCSA-N
MW342.40 g/mol
LogP2.40
Rot. Bonds5

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2516715) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2516715
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C19H22N2O4/c1-14-7-9-21(10-8-14)18(22)13-25-19(23)16(12-20)11-15-3-5-17(24-2)6-4-15/h3-6,11,14H,7-10,13H2,1-2H3/b16-11+
InChIKeyCTLJLZIREPLHLS-LFIBNONCSA-N
XLogP2.40
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-oxo-2-piperidin-1-ylethyl) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516717
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784609
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537702
ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 7537751
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 8648318
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514721
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644597
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644599
(2-morpholin-4-yl-2-oxoethyl) (Z)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 2416623
[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2645902

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 2516715) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is CTLJLZIREPLHLS-LFIBNONCSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-14-7-9-21(10-8-14)18(22)13-25-19(23)16(12-20)11-15-3-5-17(24-2)6-4-15/h3-6,11,14H,7-10,13H2,1-2H3/b16-11+.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 342.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2516715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).