(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one

C17H23NO3 — CID 115874518

IUPAC(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)N1CCCC(C)(O)C1
InChIInChI=1S/C17H23NO3/c1-3-21-15-8-5-4-7-14(15)9-10-16(19)18-12-6-11-17(2,20)13-18/h4-5,7-10,20H,3,6,11-13H2,1-2H3/b10-9+
InChIKeyFHQLCNMAIVNNPL-MDZDMXLPSA-N
MW289.38 g/mol
LogP2.47
Rot. Bonds4

About (E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 115874518) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID115874518
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCCOc1ccccc1/C=C/C(=O)N1CCCC(C)(O)C1
InChIInChI=1S/C17H23NO3/c1-3-21-15-8-5-4-7-14(15)9-10-16(19)18-12-6-11-17(2,20)13-18/h4-5,7-10,20H,3,6,11-13H2,1-2H3/b10-9+
InChIKeyFHQLCNMAIVNNPL-MDZDMXLPSA-N
XLogP2.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyphenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603213
methyl 2-[[8-[3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioyl]amino]acetate
CID 3865024
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 113253546
(E)-3-(4-ethylphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115875148
1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 3804087
1-[3-(2-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-5-one
CID 76931953
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340
methyl (1S,6R)-6-[8-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 74229091
1-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 42925478
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-3-(2-ethoxyphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 51181845

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one (CID 115874518) is (E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one is CCOc1ccccc1/C=C/C(=O)N1CCCC(C)(O)C1.
What is the InChIKey of (E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is FHQLCNMAIVNNPL-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-21-15-8-5-4-7-14(15)9-10-16(19)18-12-6-11-17(2,20)13-18/h4-5,7-10,20H,3,6,11-13H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 289.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxyphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 115874518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).