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

C17H23NO2 — CID 42905212

IUPAC(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCCCC2C)cc1
InChIInChI=1S/C17H23NO2/c1-3-20-16-10-7-15(8-11-16)9-12-17(19)18-13-5-4-6-14(18)2/h7-12,14H,3-6,13H2,1-2H3/b12-9+
InChIKeyPMVURUPKDPUFHK-FMIVXFBMSA-N
MW273.38 g/mol
LogP3.50
Rot. Bonds4

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

(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 42905212) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID42905212
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCCCC2C)cc1
InChIInChI=1S/C17H23NO2/c1-3-20-16-10-7-15(8-11-16)9-12-17(19)18-13-5-4-6-14(18)2/h7-12,14H,3-6,13H2,1-2H3/b12-9+
InChIKeyPMVURUPKDPUFHK-FMIVXFBMSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
N-[[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062849
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
3-(4-ethoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126784591
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 134040270
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
(E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 51308000
(E)-3-(4-ethoxyphenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115746610
(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 115342584

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (CID 42905212) is (E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCCCC2C)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is PMVURUPKDPUFHK-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-20-16-10-7-15(8-11-16)9-12-17(19)18-13-5-4-6-14(18)2/h7-12,14H,3-6,13H2,1-2H3/b12-9+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 42905212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).