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

C17H19N3O2 — CID 135635815

IUPAC4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C17H19N3O2/c21-16-7-6-14(17(22)12-16)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+
InChIKeyYWMXWXLJJAEYIR-QGOAFFKASA-N
MW297.36 g/mol
LogP2.25
Rot. Bonds3

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

4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-diol (PubChem CID 135635815) 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-1,3-diol.

Molecular Properties

Compound Name4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
PubChem CID135635815
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-diol
SMILESOc1ccc(/C=N/N2CCN(c3ccccc3)CC2)c(O)c1
InChIInChI=1S/C17H19N3O2/c21-16-7-6-14(17(22)12-16)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+
InChIKeyYWMXWXLJJAEYIR-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_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)-[4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]benzene-1,3-diol
CID 136795193
4-[(E)-piperidin-1-yliminomethyl]benzene-1,3-diol
CID 135684063
4-[(Z)-morpholin-4-yliminomethyl]benzene-1,3-diol
CID 136904662
2-[(E)-[4-[(Z)-(2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
CID 136766507
2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol
CID 727344
(Z)-N-(4-phenylpiperazin-1-yl)-1-(2,3,4-trimethoxyphenyl)methanimine
CID 5344533
2-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol
CID 135675989
N-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylmethanimine
CID 761163
2-[[4-(4-phenylpiperazin-1-yl)phenyl]iminomethyl]phenol
CID 3056190
1-(5-bromo-2-methoxyphenyl)-N-(4-phenylpiperazin-1-yl)methanimine
CID 1185111
2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate
CID 6862254
3-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]phenol
CID 870110

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-diol (CID 135635815) is 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-diol is Oc1ccc(/C=N/N2CCN(c3ccccc3)CC2)c(O)c1.
What is the InChIKey of 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-diol?
The InChIKey is YWMXWXLJJAEYIR-QGOAFFKASA-N. The full InChI is InChI=1S/C17H19N3O2/c21-16-7-6-14(17(22)12-16)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-1,3-diol?
4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,3-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-1,3-diol is sourced from PubChem (CID 135635815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).