2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile

C20H23N5O — CID 73125422

IUPAC2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile
SMILESN#CCON=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C20H23N5O/c21-10-17-26-23-19(18-6-2-1-3-7-18)9-12-24-13-15-25(16-14-24)20-8-4-5-11-22-20/h1-8,11H,9,12-17H2
InChIKeyLWLGSWADZDNDOB-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.54
Rot. Bonds7

About 2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile

2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile (PubChem CID 73125422) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile.

Molecular Properties

Compound Name2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile
PubChem CID73125422
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile
SMILESN#CCON=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIInChI=1S/C20H23N5O/c21-10-17-26-23-19(18-6-2-1-3-7-18)9-12-24-13-15-25(16-14-24)20-8-4-5-11-22-20/h1-8,11H,9,12-17H2
InChIKeyLWLGSWADZDNDOB-UHFFFAOYSA-N
XLogP2.54
TPSA64.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile?
The IUPAC name of 2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile (CID 73125422) is 2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile.
What is the SMILES notation for 2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile?
The canonical SMILES for 2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile is N#CCON=C(CCN1CCN(c2ccccn2)CC1)c1ccccc1.
What is the InChIKey of 2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile?
The InChIKey is LWLGSWADZDNDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c21-10-17-26-23-19(18-6-2-1-3-7-18)9-12-24-13-15-25(16-14-24)20-8-4-5-11-22-20/h1-8,11H,9,12-17H2.
What are the key properties of 2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile?
2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile has a molecular weight of 349.44 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propylidene]amino]oxyacetonitrile is sourced from PubChem (CID 73125422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).