3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one

C20H23N3O3 — CID 67355604

IUPAC3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one
SMILESCc1cc(C=CC(=O)N2CCNCC2)cc(C)c1Oc1ccc(O)cn1
InChIInChI=1S/C20H23N3O3/c1-14-11-16(3-6-19(25)23-9-7-21-8-10-23)12-15(2)20(14)26-18-5-4-17(24)13-22-18/h3-6,11-13,21,24H,7-10H2,1-2H3
InChIKeyUVLFDMAPSZOWEO-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.64
Rot. Bonds4

About 3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one

3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 67355604) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one
PubChem CID67355604
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one
SMILESCc1cc(C=CC(=O)N2CCNCC2)cc(C)c1Oc1ccc(O)cn1
InChIInChI=1S/C20H23N3O3/c1-14-11-16(3-6-19(25)23-9-7-21-8-10-23)12-15(2)20(14)26-18-5-4-17(24)13-22-18/h3-6,11-13,21,24H,7-10H2,1-2H3
InChIKeyUVLFDMAPSZOWEO-UHFFFAOYSA-N
XLogP2.64
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of 3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one (CID 67355604) is 3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one is Cc1cc(C=CC(=O)N2CCNCC2)cc(C)c1Oc1ccc(O)cn1.
What is the InChIKey of 3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is UVLFDMAPSZOWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-11-16(3-6-19(25)23-9-7-21-8-10-23)12-15(2)20(14)26-18-5-4-17(24)13-22-18/h3-6,11-13,21,24H,7-10H2,1-2H3.
What are the key properties of 3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one?
3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 353.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-hydroxy-2-pyridinyl)oxy]-3,5-dimethylphenyl]-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 67355604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).