(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C26H32NO3+ — CID 102317524

IUPAC(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCC[N+]1(C)CCC(O)(/C=C/c2ccccc2)C(C(=O)/C=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C26H32NO3/c1-4-27(2)19-18-26(29,17-16-21-8-6-5-7-9-21)24(20-27)25(28)15-12-22-10-13-23(30-3)14-11-22/h5-17,24,29H,4,18-20H2,1-3H3/q+1/b15-12+,17-16+
InChIKeyOTLFIZYLCRCMKQ-PYWSDYSGSA-N
MW406.55 g/mol
LogP4.21
Rot. Bonds7

About (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 102317524) has the molecular formula C26H32NO3+ and a molecular weight of 406.55 g/mol. Its IUPAC name is (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID102317524
Molecular FormulaC26H32NO3+
Molecular Weight406.55 g/mol
Exact Mass406.24
IUPAC Name(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCC[N+]1(C)CCC(O)(/C=C/c2ccccc2)C(C(=O)/C=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C26H32NO3/c1-4-27(2)19-18-26(29,17-16-21-8-6-5-7-9-21)24(20-27)25(28)15-12-22-10-13-23(30-3)14-11-22/h5-17,24,29H,4,18-20H2,1-3H3/q+1/b15-12+,17-16+
InChIKeyOTLFIZYLCRCMKQ-PYWSDYSGSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-phenylprop-2-en-1-one bromide
CID 5386939
(E)-1-[(3R,4R)-1-ethyl-4-hydroxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]piperidin-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 45261942
[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide
CID 10529729
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
(E)-3-(4-methoxyphenyl)-N-(1-phenylcyclobutyl)prop-2-enamide
CID 25470093
potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
CID 54609624
(E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride
CID 5469434
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
(E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one
CID 51722306
ethyl 6-amino-4-(4-methoxyphenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate
CID 102316122

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 102317524) is (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is CC[N+]1(C)CCC(O)(/C=C/c2ccccc2)C(C(=O)/C=C/c2ccc(OC)cc2)C1.
What is the InChIKey of (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is OTLFIZYLCRCMKQ-PYWSDYSGSA-N. The full InChI is InChI=1S/C26H32NO3/c1-4-27(2)19-18-26(29,17-16-21-8-6-5-7-9-21)24(20-27)25(28)15-12-22-10-13-23(30-3)14-11-22/h5-17,24,29H,4,18-20H2,1-3H3/q+1/b15-12+,17-16+.
What are the key properties of (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 406.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 102317524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).