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

C19H24N2O3 — CID 111434203

IUPAC3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)C(=O)N2CCC(C(C)O)CC2)cc1
InChIInChI=1S/C19H24N2O3/c1-3-24-18-6-4-15(5-7-18)12-17(13-20)19(23)21-10-8-16(9-11-21)14(2)22/h4-7,12,14,16,22H,3,8-11H2,1-2H3
InChIKeyQNXYAQMFLUPMEK-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.61
Rot. Bonds5

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

3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile (PubChem CID 111434203) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile
PubChem CID111434203
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)C(=O)N2CCC(C(C)O)CC2)cc1
InChIInChI=1S/C19H24N2O3/c1-3-24-18-6-4-15(5-7-18)12-17(13-20)19(23)21-10-8-16(9-11-21)14(2)22/h4-7,12,14,16,22H,3,8-11H2,1-2H3
InChIKeyQNXYAQMFLUPMEK-UHFFFAOYSA-N
XLogP2.61
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 7537751
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
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537668
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537702
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 126373493
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115965203

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of 3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile (CID 111434203) is 3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile is CCOc1ccc(C=C(C#N)C(=O)N2CCC(C(C)O)CC2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile?
The InChIKey is QNXYAQMFLUPMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-3-24-18-6-4-15(5-7-18)12-17(13-20)19(23)21-10-8-16(9-11-21)14(2)22/h4-7,12,14,16,22H,3,8-11H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile?
3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 328.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-[4-(1-hydroxyethyl)piperidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 111434203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).