4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol

C17H19N3O2 — CID 135544867

IUPAC4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1O
InChIInChI=1S/C17H19N3O2/c21-16-7-6-14(12-17(16)22)13-18-20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,12-13,21-22H,8-11H2/b18-13+
InChIKeySVDSQTDJNMFDDT-QGOAFFKASA-N
MW297.36 g/mol
LogP2.25
Rot. Bonds3

About 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol

4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol (PubChem CID 135544867) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
PubChem CID135544867
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
SMILESOc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1O
InChIInChI=1S/C17H19N3O2/c21-16-7-6-14(12-17(16)22)13-18-20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,12-13,21-22H,8-11H2/b18-13+
InChIKeySVDSQTDJNMFDDT-QGOAFFKASA-N
XLogP2.25
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-Phenyl-piperazin-1-ylimino)-ethyl]-phenol
CID 135492287
5-{[4-(4-Chloro-phenyl)-piperazin-1-ylimino]-methyl}-2-methoxy-phenol
CID 5726092
5-[(E)-[benzyl(phenyl)hydrazinylidene]methyl]-2-methoxyphenol
CID 9655904
4-(Diphenyl-hydrazonomethyl)-2-methoxy-phenol
CID 135444096
4-{[4-(4-Methyl-benzyl)-piperazin-1-ylimino]-methyl}-benzene-1,2-diol
CID 135544886
4-[(E)-{[4-(2-methoxyphenyl)piperazin-1-yl]imino}methyl]benzene-1,2-diol
CID 135455093
4-[1-(4-Phenyl-piperazin-1-ylimino)-ethyl]-phenol
CID 135426057
4-[(3,4-dihydroxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 766409
(4E)-2-methoxy-4-[(2-methyl-2-phenylhydrazinyl)methylidene]cyclohexa-2,5-dien-1-one
CID 135458875
2-Methoxy-4-{1-[4-(2-methoxy-phenyl)-piperazin-1-ylimino]-ethyl}-phenol
CID 135492288
5-[(E)-(diphenylhydrazinylidene)methyl]-2-methoxyphenol
CID 9781300
(4E)-4-[(2-benzyl-2-phenylhydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135520040

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol (CID 135544867) is 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol is Oc1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1O.
What is the InChIKey of 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is SVDSQTDJNMFDDT-QGOAFFKASA-N. The full InChI is InChI=1S/C17H19N3O2/c21-16-7-6-14(12-17(16)22)13-18-20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,12-13,21-22H,8-11H2/b18-13+.
What are the key properties of 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol?
4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 297.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135544867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).