(E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one

C17H23NO2 — CID 80706428

IUPAC(E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)N2CCC(C)(O)CC2)cc1
InChIInChI=1S/C17H23NO2/c1-3-14-4-6-15(7-5-14)8-9-16(19)18-12-10-17(2,20)11-13-18/h4-9,20H,3,10-13H2,1-2H3/b9-8+
InChIKeyNQOHSQJWTXVVJL-CMDGGOBGSA-N
MW273.38 g/mol
LogP2.64
Rot. Bonds3

About (E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 80706428) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID80706428
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCCc1ccc(/C=C/C(=O)N2CCC(C)(O)CC2)cc1
InChIInChI=1S/C17H23NO2/c1-3-14-4-6-15(7-5-14)8-9-16(19)18-12-10-17(2,20)11-13-18/h4-9,20H,3,10-13H2,1-2H3/b9-8+
InChIKeyNQOHSQJWTXVVJL-CMDGGOBGSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethylphenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 115875148
(E)-3-(4-bromophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one
CID 107406527
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 82042424
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9209995
1-[3-(4-ethylphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985410
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9156812
1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
CID 76982988
(E)-3-(5-chlorothiophen-2-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80707222
(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706744
(E)-3-(4-ethylphenyl)prop-2-enamide
CID 19347567
2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167
3-(4-bromophenyl)-1-[2-[3-(4-bromophenyl)prop-2-enoyl]-2,7-diazaspiro[3.5]nonan-7-yl]prop-2-en-1-one
CID 123463001

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one (CID 80706428) is (E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one is CCc1ccc(/C=C/C(=O)N2CCC(C)(O)CC2)cc1.
What is the InChIKey of (E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is NQOHSQJWTXVVJL-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-14-4-6-15(7-5-14)8-9-16(19)18-12-10-17(2,20)11-13-18/h4-9,20H,3,10-13H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 80706428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).