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

C17H23NO2 — CID 80706744

IUPAC(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(C)(O)CC2)c(C)c1
InChIInChI=1S/C17H23NO2/c1-13-4-5-15(14(2)12-13)6-7-16(19)18-10-8-17(3,20)9-11-18/h4-7,12,20H,8-11H2,1-3H3/b7-6+
InChIKeyHVHCYTCAOMTXJX-VOTSOKGWSA-N
MW273.38 g/mol
LogP2.69
Rot. Bonds2

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

(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 80706744) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID80706744
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCC(C)(O)CC2)c(C)c1
InChIInChI=1S/C17H23NO2/c1-13-4-5-15(14(2)12-13)6-7-16(19)18-10-8-17(3,20)9-11-18/h4-7,12,20H,8-11H2,1-3H3/b7-6+
InChIKeyHVHCYTCAOMTXJX-VOTSOKGWSA-N
XLogP2.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.69
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-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one
CID 107406203
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625
(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 112708519
3-(2,4-dimethylphenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126771884
(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305566
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 113253546
(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 24618178
tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
CID 86898749
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
CID 46410011
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308232
(E)-3-(5-chlorothiophen-2-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80707222

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one (CID 80706744) is (E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCC(C)(O)CC2)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is HVHCYTCAOMTXJX-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-4-5-15(14(2)12-13)6-7-16(19)18-10-8-17(3,20)9-11-18/h4-7,12,20H,8-11H2,1-3H3/b7-6+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 80706744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).