3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C17H20N2O2 — CID 4062293

IUPAC3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H20N2O2/c1-2-21-16-8-6-14(7-9-16)12-15(13-18)17(20)19-10-4-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3
InChIKeyZGSLIVBWCHARFX-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.00
Rot. Bonds4

About 3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile

3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 4062293) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID4062293
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)C(=O)N2CCCCC2)cc1
InChIInChI=1S/C17H20N2O2/c1-2-21-16-8-6-14(7-9-16)12-15(13-18)17(20)19-10-4-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3
InChIKeyZGSLIVBWCHARFX-UHFFFAOYSA-N
XLogP3.00
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.00
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

2-[4-[(E)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 6056242
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 126373493
3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile
CID 111434203
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 91942258
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide
CID 126377270
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126376555

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 4062293) is 3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is CCOc1ccc(C=C(C#N)C(=O)N2CCCCC2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ZGSLIVBWCHARFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-21-16-8-6-14(7-9-16)12-15(13-18)17(20)19-10-4-3-5-11-19/h6-9,12H,2-5,10-11H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 284.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 4062293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).