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

C20H22N2O2 — CID 131635681

IUPAC(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C20H22N2O2/c23-19(10-8-18-6-2-3-11-21-18)16-7-9-20(24)17(14-16)15-22-12-4-1-5-13-22/h2-3,6-11,14,24H,1,4-5,12-13,15H2/b10-8+
InChIKeyNHHBESCTWVZSNX-CSKARUKUSA-N
MW322.41 g/mol
LogP3.67
Rot. Bonds5

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

(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 131635681) 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-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one
PubChem CID131635681
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1ccc(O)c(CN2CCCCC2)c1
InChIInChI=1S/C20H22N2O2/c23-19(10-8-18-6-2-3-11-21-18)16-7-9-20(24)17(14-16)15-22-12-4-1-5-13-22/h2-3,6-11,14,24H,1,4-5,12-13,15H2/b10-8+
InChIKeyNHHBESCTWVZSNX-CSKARUKUSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one (CID 131635681) is (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one is O=C(/C=C/c1ccccn1)c1ccc(O)c(CN2CCCCC2)c1.
What is the InChIKey of (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is NHHBESCTWVZSNX-CSKARUKUSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-19(10-8-18-6-2-3-11-21-18)16-7-9-20(24)17(14-16)15-22-12-4-1-5-13-22/h2-3,6-11,14,24H,1,4-5,12-13,15H2/b10-8+.
What are the key properties of (E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one?
(E)-1-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-3-pyridin-2-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-2-ylprop-2-en-1-one is sourced from PubChem (CID 131635681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).