3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C16H18N2O3 — CID 2806443

IUPAC3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H18N2O3/c1-2-21-15-5-3-13(4-6-15)11-14(12-17)16(19)18-7-9-20-10-8-18/h3-6,11H,2,7-10H2,1H3
InChIKeyAULPXCVZITYZPS-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.85
Rot. Bonds4

About 3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 2806443) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID2806443
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H18N2O3/c1-2-21-15-5-3-13(4-6-15)11-14(12-17)16(19)18-7-9-20-10-8-18/h3-6,11H,2,7-10H2,1H3
InChIKeyAULPXCVZITYZPS-UHFFFAOYSA-N
XLogP1.85
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.85
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

2-(4-Morpholinylcarbonyl)-3-(3-phenoxyphenyl)acrylonitrile
CID 829590
4-(3-Oxo-3-(4-(pentan-3-yl)piperazin-1-yl)propoxy)benzonitrile hydrochloride
CID 18456475
4-[3-(4-Methylphenoxy)propyl]morpholine
CID 2202870
(E)-1-morpholin-4-yl-3-(4-propoxyphenyl)prop-2-en-1-one
CID 1569010
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 3681202
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 4384413
(2E)-3-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 5737662
(2E)-1-(4-ethylpiperazinyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5826833
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 9110593
1-acetyl-N-[2-(4-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 9439687
1-[2-(4-tert-Butyl-phenoxy)-ethyl]-1H-pyridin-2-one
CID 652346
4-[4-(4-Methylphenoxy)butanoyl]morpholine
CID 1565370

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 2806443) is 3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is CCOc1ccc(C=C(C#N)C(=O)N2CCOCC2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is AULPXCVZITYZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-21-15-5-3-13(4-6-15)11-14(12-17)16(19)18-7-9-20-10-8-18/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 286.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2806443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).