4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol

C18H20ClN3O2 — CID 135519226

IUPAC4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1
InChIInChI=1S/C18H20ClN3O2/c19-16-4-1-14(2-5-16)13-21-7-9-22(10-8-21)20-12-15-3-6-17(23)11-18(15)24/h1-6,11-12,23-24H,7-10,13H2/b20-12+
InChIKeyXYFRFWBQKVHOQU-UDWIEESQSA-N
MW345.83 g/mol
LogP2.90
Rot. Bonds4

About 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol

4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135519226) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol
PubChem CID135519226
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1
InChIInChI=1S/C18H20ClN3O2/c19-16-4-1-14(2-5-16)13-21-7-9-22(10-8-21)20-12-15-3-6-17(23)11-18(15)24/h1-6,11-12,23-24H,7-10,13H2/b20-12+
InChIKeyXYFRFWBQKVHOQU-UDWIEESQSA-N
XLogP2.90
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol (CID 135519226) is 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c(O)c1.
What is the InChIKey of 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is XYFRFWBQKVHOQU-UDWIEESQSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-16-4-1-14(2-5-16)13-21-7-9-22(10-8-21)20-12-15-3-6-17(23)11-18(15)24/h1-6,11-12,23-24H,7-10,13H2/b20-12+.
What are the key properties of 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol?
4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 345.83 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135519226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).