2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile

C21H20N4O — CID 23658168

IUPAC2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C=C/C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2/b8-3+,11-4+
InChIKeyGDMFQEYMRVQWAD-BZKLWIKRSA-N
MW344.42 g/mol
LogP2.87
Rot. Bonds4

About 2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile

2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile (PubChem CID 23658168) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile.

Molecular Properties

Compound Name2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile
PubChem CID23658168
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile
SMILESN#Cc1ccccc1/C=C/C=C/C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2/b8-3+,11-4+
InChIKeyGDMFQEYMRVQWAD-BZKLWIKRSA-N
XLogP2.87
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile?
The IUPAC name of 2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile (CID 23658168) is 2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile.
What is the SMILES notation for 2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile?
The canonical SMILES for 2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile is N#Cc1ccccc1/C=C/C=C/C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile?
The InChIKey is GDMFQEYMRVQWAD-BZKLWIKRSA-N. The full InChI is InChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2/b8-3+,11-4+.
What are the key properties of 2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile?
2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile has a molecular weight of 344.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-5-oxo-5-(4-pyridin-2-ylpiperazin-1-yl)penta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 23658168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).