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

C18H21N3O2 — CID 135603178

IUPAC4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C18H21N3O2/c22-17-7-6-16(18(23)12-17)13-19-21-10-8-20(9-11-21)14-15-4-2-1-3-5-15/h1-7,12-13,22-23H,8-11,14H2/b19-13+
InChIKeyZNLCFUANDRZZHY-CPNJWEJPSA-N
MW311.39 g/mol
LogP2.25
Rot. Bonds4

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

4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol (PubChem CID 135603178) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
PubChem CID135603178
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1
InChIInChI=1S/C18H21N3O2/c22-17-7-6-16(18(23)12-17)13-19-21-10-8-20(9-11-21)14-15-4-2-1-3-5-15/h1-7,12-13,22-23H,8-11,14H2/b19-13+
InChIKeyZNLCFUANDRZZHY-CPNJWEJPSA-N
XLogP2.25
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.25
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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Related Compounds

4-[(E)-piperidin-1-yliminomethyl]benzene-1,3-diol
CID 135684063
4-[[[4-(9H-fluoren-9-yl)-1-piperazinyl]amino]methylidene]-3-hydroxy-1-cyclohexa-2,5-dienone
CID 135433281
4-{(E)-[(4-benzylpiperazin-1-yl)imino]methyl}phenol
CID 135576688
4-[[(4-Phenyl-1-piperazinyl)imino]methyl]-1,3-benzenediol
CID 135635815
4-benzyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylidene]piperazin-1-amine
CID 6886495
(E)-4-(((4-benzylpiperazin-1-yl)imino)methyl)benzene-1,2-diol
CID 135495568
4-[(E)-{[4-(4-ethylpiperazin-1-yl)phenyl]imino}methyl]benzene-1,3-diol
CID 830474
4-[(E)-(dibenzylhydrazinylidene)methyl]phenol
CID 135409477
(E)-3-(4-benzhydrylpiperazin-1-yl)-N'-(2,4-dihydroxybenzylidene)propanehydrazide
CID 135517166
4-[(1-Benzylpiperidin-4-yl)iminomethyl]benzene-1,3-diol
CID 155556840
4-[(1-Benzylpyrrolidin-3-yl)iminomethyl]benzene-1,3-diol
CID 162662518
Phenol, 2-(((3,4-dihydro-2(1H)-isoquinolinyl)imino)methyl)-
CID 135770281

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol (CID 135603178) is 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)c(O)c1.
What is the InChIKey of 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The InChIKey is ZNLCFUANDRZZHY-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17-7-6-16(18(23)12-17)13-19-21-10-8-20(9-11-21)14-15-4-2-1-3-5-15/h1-7,12-13,22-23H,8-11,14H2/b19-13+.
What are the key properties of 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol has a molecular weight of 311.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135603178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).