2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol

C19H23N3O2 — CID 135576943

IUPAC2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C19H23N3O2/c1-24-18-9-5-8-17(19(18)23)14-20-22-12-10-21(11-13-22)15-16-6-3-2-4-7-16/h2-9,14,23H,10-13,15H2,1H3/b20-14+
InChIKeyIOCOXTBWILMNFL-XSFVSMFZSA-N
MW325.41 g/mol
LogP2.55
Rot. Bonds5

About 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol

2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol (PubChem CID 135576943) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol
PubChem CID135576943
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C19H23N3O2/c1-24-18-9-5-8-17(19(18)23)14-20-22-12-10-21(11-13-22)15-16-6-3-2-4-7-16/h2-9,14,23H,10-13,15H2,1H3/b20-14+
InChIKeyIOCOXTBWILMNFL-XSFVSMFZSA-N
XLogP2.55
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethoxy-4-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135492297
5-Hexyl-2-[2-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenol
CID 44450006
4-{[4-(4-Methyl-benzyl)-piperazin-1-ylimino]-methyl}-benzene-1,2-diol
CID 135544886
4-{(E)-[(4-benzylpiperazin-1-yl)imino]methyl}-2-ethoxyphenol
CID 135635824
(4-Benzyl-piperazin-1-yl)-[3-(2-methoxy-phenyl)-allylidene]-amine
CID 5343016
2-methoxy-4-{(1Z)-N-[4-(4-methylbenzyl)piperazin-1-yl]ethanimidoyl}phenol
CID 135426045
N,N'-bis(2-hydroxy-3-Methoxy-benzylidene)ethylenediaMine
CID 5232078
1,2-Bis(2-hydroxy-3-methoxybenzylidene)hydrazine
CID 135473163
5-[(E)-[4-(9H-fluoren-9-yl)piperazin-1-yl]iminomethyl]-2-methoxyphenol
CID 6905992
2-Ethoxy-6-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}phenol
CID 23723280
2-methoxy-6-[(E)-morpholin-4-yliminomethyl]phenol
CID 135521603
5-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2-methoxyphenol
CID 9675390

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol (CID 135576943) is 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol?
The InChIKey is IOCOXTBWILMNFL-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-24-18-9-5-8-17(19(18)23)14-20-22-12-10-21(11-13-22)15-16-6-3-2-4-7-16/h2-9,14,23H,10-13,15H2,1H3/b20-14+.
What are the key properties of 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol?
2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol has a molecular weight of 325.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135576943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).