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

C21H24N2O2 — CID 22911495

IUPAC(E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C(/O)c1cccnc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H24N2O2/c24-20(15-21(25)19-7-4-11-22-16-19)18-9-13-23(14-10-18)12-8-17-5-2-1-3-6-17/h1-7,11,15-16,18,25H,8-10,12-14H2/b21-15+
InChIKeyCJXURNRUVDIBJH-RCCKNPSSSA-N
MW336.44 g/mol
LogP3.50
Rot. Bonds6

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

(E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 22911495) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID22911495
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C(/O)c1cccnc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C21H24N2O2/c24-20(15-21(25)19-7-4-11-22-16-19)18-9-13-23(14-10-18)12-8-17-5-2-1-3-6-17/h1-7,11,15-16,18,25H,8-10,12-14H2/b21-15+
InChIKeyCJXURNRUVDIBJH-RCCKNPSSSA-N
XLogP3.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 22911495) is (E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one is O=C(/C=C(/O)c1cccnc1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of (E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is CJXURNRUVDIBJH-RCCKNPSSSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-20(15-21(25)19-7-4-11-22-16-19)18-9-13-23(14-10-18)12-8-17-5-2-1-3-6-17/h1-7,11,15-16,18,25H,8-10,12-14H2/b21-15+.
What are the key properties of (E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 336.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-1-[1-(2-phenylethyl)piperidin-4-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 22911495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).