(E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride

C26H32ClNO2 — CID 5469434

IUPAC(E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride
SMILESCCN1CCC(O)(/C=C/c2cccc(C)c2)C(C(=O)/C=C/c2cccc(C)c2)C1.Cl
InChIInChI=1S/C26H31NO2.ClH/c1-4-27-16-15-26(29,14-13-23-10-6-8-21(3)18-23)24(19-27)25(28)12-11-22-9-5-7-20(2)17-22;/h5-14,17-18,24,29H,4,15-16,19H2,1-3H3;1H/b12-11+,14-13+;
InChIKeyFLIZHTFPWAKFSF-YMSVKFOGSA-N
MW426.00 g/mol
LogP5.09
Rot. Bonds6

About (E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride

(E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride (PubChem CID 5469434) has the molecular formula C26H32ClNO2 and a molecular weight of 426.00 g/mol. Its IUPAC name is (E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride
PubChem CID5469434
Molecular FormulaC26H32ClNO2
Molecular Weight426.00 g/mol
Exact Mass425.21
IUPAC Name(E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride
SMILESCCN1CCC(O)(/C=C/c2cccc(C)c2)C(C(=O)/C=C/c2cccc(C)c2)C1.Cl
InChIInChI=1S/C26H31NO2.ClH/c1-4-27-16-15-26(29,14-13-23-10-6-8-21(3)18-23)24(19-27)25(28)12-11-22-9-5-7-20(2)17-22;/h5-14,17-18,24,29H,4,15-16,19H2,1-3H3;1H/b12-11+,14-13+;
InChIKeyFLIZHTFPWAKFSF-YMSVKFOGSA-N
XLogP5.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of (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) is (E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride is CCN1CCC(O)(/C=C/c2cccc(C)c2)C(C(=O)/C=C/c2cccc(C)c2)C1.Cl.
What is the InChIKey of (E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is FLIZHTFPWAKFSF-YMSVKFOGSA-N. The full InChI is InChI=1S/C26H31NO2.ClH/c1-4-27-16-15-26(29,14-13-23-10-6-8-21(3)18-23)24(19-27)25(28)12-11-22-9-5-7-20(2)17-22;/h5-14,17-18,24,29H,4,15-16,19H2,1-3H3;1H/b12-11+,14-13+;.
What are the key properties of (E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride?
(E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 426.00 g/mol, XLogP of 5.09, 6 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-4-[(E)-2-(3-methylphenyl)ethenyl]piperidin-3-yl]-3-(3-methylphenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 5469434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).