(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

C26H32ClNO4 — CID 45261942

IUPAC(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
SMILESCCN1CC[C@@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)/C=C/c2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C26H31NO4.ClH/c1-4-27-18-17-26(29,16-15-21-7-12-23(31-3)13-8-21)24(19-27)25(28)14-9-20-5-10-22(30-2)11-6-20;/h5-16,24,29H,4,17-19H2,1-3H3;1H/b14-9+,16-15+;/t24-,26-;/m0./s1
InChIKeyGHAYCVLLDHWCPM-KUVPJBTOSA-N
MW458.00 g/mol
LogP4.49
Rot. Bonds8

About (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

(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 (PubChem CID 45261942) has the molecular formula C26H32ClNO4 and a molecular weight of 458.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45261942
Molecular FormulaC26H32ClNO4
Molecular Weight458.00 g/mol
Exact Mass457.20
IUPAC Name(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
SMILESCCN1CC[C@@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)/C=C/c2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C26H31NO4.ClH/c1-4-27-18-17-26(29,16-15-21-7-12-23(31-3)13-8-21)24(19-27)25(28)14-9-20-5-10-22(30-2)11-6-20;/h5-16,24,29H,4,17-19H2,1-3H3;1H/b14-9+,16-15+;/t24-,26-;/m0./s1
InChIKeyGHAYCVLLDHWCPM-KUVPJBTOSA-N
XLogP4.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
(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)-3-(4-methoxyphenyl)-1-[(2R,5R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 1009678
(3S,4S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-methylpiperidine-3,4-diol
CID 72897547
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 915277
(E)-N-[(1-hydroxycyclopentyl)methyl]-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 115759757
2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 20840061
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CC[C@@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)/C=C/c2ccc(OC)cc2)C1.Cl.
What is the InChIKey of (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?
The InChIKey is GHAYCVLLDHWCPM-KUVPJBTOSA-N. The full InChI is InChI=1S/C26H31NO4.ClH/c1-4-27-18-17-26(29,16-15-21-7-12-23(31-3)13-8-21)24(19-27)25(28)14-9-20-5-10-22(30-2)11-6-20;/h5-16,24,29H,4,17-19H2,1-3H3;1H/b14-9+,16-15+;/t24-,26-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 458.00 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45261942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).