(E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol

C28H36N2O3 — CID 159467988

IUPAC(E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol
SMILESO=C(/C=C/c1ccccc1O)N1CCCCC1.Oc1ccccc1/C=C/CN1CCCCC1
InChIInChI=1S/C14H17NO2.C14H19NO/c16-13-7-3-2-6-12(13)8-9-14(17)15-10-4-1-5-11-15;16-14-9-3-2-7-13(14)8-6-12-15-10-4-1-5-11-15/h2-3,6-9,16H,1,4-5,10-11H2;2-3,6-9,16H,1,4-5,10-12H2/b9-8+;8-6+
InChIKeyLVKWOYZPOBIQMM-BYMVNGRDSA-N
MW448.61 g/mol
LogP5.31
Rot. Bonds5

About (E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol

(E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol (PubChem CID 159467988) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is (E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol.

Molecular Properties

Compound Name(E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol
PubChem CID159467988
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name(E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol
SMILESO=C(/C=C/c1ccccc1O)N1CCCCC1.Oc1ccccc1/C=C/CN1CCCCC1
InChIInChI=1S/C14H17NO2.C14H19NO/c16-13-7-3-2-6-12(13)8-9-14(17)15-10-4-1-5-11-15;16-14-9-3-2-7-13(14)8-6-12-15-10-4-1-5-11-15/h2-3,6-9,16H,1,4-5,10-11H2;2-3,6-9,16H,1,4-5,10-12H2/b9-8+;8-6+
InChIKeyLVKWOYZPOBIQMM-BYMVNGRDSA-N
XLogP5.31
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-piperidin-1-ylprop-1-enyl)phenol
CID 150024311
(E)-1,4-dipyrrolidin-1-ylbut-2-en-1-one
CID 126491189
2-[(E)-3-piperazin-1-ylprop-1-enyl]phenol
CID 14070346
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(E)-3-[10-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]anthracen-9-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 54754331
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 46409969
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
2-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 39627159

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol?
The IUPAC name of (E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol (CID 159467988) is (E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol.
What is the SMILES notation for (E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol?
The canonical SMILES for (E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol is O=C(/C=C/c1ccccc1O)N1CCCCC1.Oc1ccccc1/C=C/CN1CCCCC1.
What is the InChIKey of (E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol?
The InChIKey is LVKWOYZPOBIQMM-BYMVNGRDSA-N. The full InChI is InChI=1S/C14H17NO2.C14H19NO/c16-13-7-3-2-6-12(13)8-9-14(17)15-10-4-1-5-11-15;16-14-9-3-2-7-13(14)8-6-12-15-10-4-1-5-11-15/h2-3,6-9,16H,1,4-5,10-11H2;2-3,6-9,16H,1,4-5,10-12H2/b9-8+;8-6+.
What are the key properties of (E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol?
(E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol has a molecular weight of 448.61 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-hydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one;2-[(E)-3-piperidin-1-ylprop-1-enyl]phenol is sourced from PubChem (CID 159467988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).