4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol

C16H18N4O2 — CID 136934965

IUPAC4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(c3ccncc3)CC2)c(O)c1
InChIInChI=1S/C16H18N4O2/c21-15-2-1-13(16(22)11-15)12-18-20-9-7-19(8-10-20)14-3-5-17-6-4-14/h1-6,11-12,21-22H,7-10H2/b18-12+
InChIKeyUQSWIBWJURSBPJ-LDADJPATSA-N
MW298.35 g/mol
LogP1.65
Rot. Bonds3

About 4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol

4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol (PubChem CID 136934965) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
PubChem CID136934965
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(c3ccncc3)CC2)c(O)c1
InChIInChI=1S/C16H18N4O2/c21-15-2-1-13(16(22)11-15)12-18-20-9-7-19(8-10-20)14-3-5-17-6-4-14/h1-6,11-12,21-22H,7-10H2/b18-12+
InChIKeyUQSWIBWJURSBPJ-LDADJPATSA-N
XLogP1.65
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol (CID 136934965) is 4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/N2CCN(c3ccncc3)CC2)c(O)c1.
What is the InChIKey of 4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The InChIKey is UQSWIBWJURSBPJ-LDADJPATSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-15-2-1-13(16(22)11-15)12-18-20-9-7-19(8-10-20)14-3-5-17-6-4-14/h1-6,11-12,21-22H,7-10H2/b18-12+.
What are the key properties of 4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol has a molecular weight of 298.35 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-pyridin-4-ylpiperazin-1-yl)iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 136934965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).