3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium

C20H22N4O2 — CID 46703299

IUPAC3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium
SMILES[O-][n+]1onc2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc21
InChIInChI=1S/C20H22N4O2/c25-24-20-15-18(8-9-19(20)21-26-24)16-23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/b7-4+
InChIKeyHBKQCXKXFPSIPH-QPJJXVBHSA-N
MW350.42 g/mol
LogP2.29
Rot. Bonds5

About 3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium

3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium (PubChem CID 46703299) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium.

Molecular Properties

Compound Name3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium
PubChem CID46703299
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium
SMILES[O-][n+]1onc2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc21
InChIInChI=1S/C20H22N4O2/c25-24-20-15-18(8-9-19(20)21-26-24)16-23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/b7-4+
InChIKeyHBKQCXKXFPSIPH-QPJJXVBHSA-N
XLogP2.29
TPSA59.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium?
The IUPAC name of 3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium (CID 46703299) is 3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium.
What is the SMILES notation for 3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium?
The canonical SMILES for 3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium is [O-][n+]1onc2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)cc21.
What is the InChIKey of 3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium?
The InChIKey is HBKQCXKXFPSIPH-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H22N4O2/c25-24-20-15-18(8-9-19(20)21-26-24)16-23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2/b7-4+.
What are the key properties of 3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium?
3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium has a molecular weight of 350.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazol-3-ium is sourced from PubChem (CID 46703299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).