3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol

C16H18N4O — CID 6886423

IUPAC3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
SMILESOc1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C16H18N4O/c21-15-5-3-4-14(12-15)13-18-20-10-8-19(9-11-20)16-6-1-2-7-17-16/h1-7,12-13,21H,8-11H2/b18-13+
InChIKeyQBKQLNDUVGBJQB-QGOAFFKASA-N
MW282.35 g/mol
LogP1.94
Rot. Bonds3

About 3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol

3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol (PubChem CID 6886423) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
PubChem CID6886423
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
SMILESOc1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C16H18N4O/c21-15-5-3-4-14(12-15)13-18-20-10-8-19(9-11-20)16-6-1-2-7-17-16/h1-7,12-13,21H,8-11H2/b18-13+
InChIKeyQBKQLNDUVGBJQB-QGOAFFKASA-N
XLogP1.94
TPSA51.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
The IUPAC name of 3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol (CID 6886423) is 3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol.
What is the SMILES notation for 3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
The canonical SMILES for 3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol is Oc1cccc(/C=N/N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
The InChIKey is QBKQLNDUVGBJQB-QGOAFFKASA-N. The full InChI is InChI=1S/C16H18N4O/c21-15-5-3-4-14(12-15)13-18-20-10-8-19(9-11-20)16-6-1-2-7-17-16/h1-7,12-13,21H,8-11H2/b18-13+.
What are the key properties of 3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol?
3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol has a molecular weight of 282.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol is sourced from PubChem (CID 6886423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).