(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one

C20H22N2O2 — CID 131635676

IUPAC(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C20H22N2O2/c23-19(8-6-16-5-4-10-21-14-16)17-7-9-20(24)18(13-17)15-22-11-2-1-3-12-22/h4-10,13-14,24H,1-3,11-12,15H2/b8-6+
InChIKeyMABDIORHLMNWMH-SOFGYWHQSA-N
MW322.41 g/mol
LogP3.67
Rot. Bonds5

About (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 131635676) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID131635676
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccnc1)c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C20H22N2O2/c23-19(8-6-16-5-4-10-21-14-16)17-7-9-20(24)18(13-17)15-22-11-2-1-3-12-22/h4-10,13-14,24H,1-3,11-12,15H2/b8-6+
InChIKeyMABDIORHLMNWMH-SOFGYWHQSA-N
XLogP3.67
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 131635676) is (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cccnc1)c1ccc(O)c(CN2CCCCC2)c1.
What is the InChIKey of (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is MABDIORHLMNWMH-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-19(8-6-16-5-4-10-21-14-16)17-7-9-20(24)18(13-17)15-22-11-2-1-3-12-22/h4-10,13-14,24H,1-3,11-12,15H2/b8-6+.
What are the key properties of (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 322.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 131635676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).