2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol

C14H22N3O3+ — CID 135852429

IUPAC2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
SMILESCOc1cc(/C=N/N2CC[NH+](C)CC2)cc(OC)c1O
InChIInChI=1S/C14H21N3O3/c1-16-4-6-17(7-5-16)15-10-11-8-12(19-2)14(18)13(9-11)20-3/h8-10,18H,4-7H2,1-3H3/p+1/b15-10+
InChIKeyJRKFKBNSTDCVIV-XNTDXEJSSA-O
MW280.35 g/mol
LogP-0.43
Rot. Bonds4

About 2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol

2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol (PubChem CID 135852429) has the molecular formula C14H22N3O3+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
PubChem CID135852429
Molecular FormulaC14H22N3O3+
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
SMILESCOc1cc(/C=N/N2CC[NH+](C)CC2)cc(OC)c1O
InChIInChI=1S/C14H21N3O3/c1-16-4-6-17(7-5-16)15-10-11-8-12(19-2)14(18)13(9-11)20-3/h8-10,18H,4-7H2,1-3H3/p+1/b15-10+
InChIKeyJRKFKBNSTDCVIV-XNTDXEJSSA-O
XLogP-0.43
TPSA58.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-1-(3,5-dimethoxyphenyl)-N-(4-methylpiperazin-4-ium-1-yl)methanimine
CID 9058516
2-bromo-6-methoxy-4-(piperidin-1-yliminomethyl)phenol
CID 2345813
2-bromo-6-methoxy-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride
CID 135676125
[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 9058604
2-bromo-6-methoxy-4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenol
CID 135576721
4-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]-2,6-dimethoxyphenol
CID 135548581
4-[(dimethylhydrazinylidene)methyl]-2,6-dimethoxyphenol
CID 2344023
2-bromo-4-[[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
CID 135676753
4-[(Z)-(4-benzylpiperazin-1-yl)iminomethyl]-2-bromo-6-methoxyphenol
CID 135895133
2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
CID 135852425
1-(3,4-dimethoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 869996
methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9058526

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol (CID 135852429) is 2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol is COc1cc(/C=N/N2CC[NH+](C)CC2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol?
The InChIKey is JRKFKBNSTDCVIV-XNTDXEJSSA-O. The full InChI is InChI=1S/C14H21N3O3/c1-16-4-6-17(7-5-16)15-10-11-8-12(19-2)14(18)13(9-11)20-3/h8-10,18H,4-7H2,1-3H3/p+1/b15-10+.
What are the key properties of 2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol?
2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol has a molecular weight of 280.35 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135852429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).