2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol

C20H25ClN3O2+ — CID 135821474

IUPAC2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C20H24ClN3O2/c1-2-26-19-5-3-4-17(20(19)25)14-22-24-12-10-23(11-13-24)15-16-6-8-18(21)9-7-16/h3-9,14,25H,2,10-13,15H2,1H3/p+1/b22-14+
InChIKeyUWXFNDRYKAHZMG-HYARGMPZSA-O
MW374.89 g/mol
LogP2.18
Rot. Bonds6

About 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol

2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol (PubChem CID 135821474) has the molecular formula C20H25ClN3O2+ and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol
PubChem CID135821474
Molecular FormulaC20H25ClN3O2+
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1O
InChIInChI=1S/C20H24ClN3O2/c1-2-26-19-5-3-4-17(20(19)25)14-22-24-12-10-23(11-13-24)15-16-6-8-18(21)9-7-16/h3-9,14,25H,2,10-13,15H2,1H3/p+1/b22-14+
InChIKeyUWXFNDRYKAHZMG-HYARGMPZSA-O
XLogP2.18
TPSA49.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
CID 135852425
N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
CID 2139353
2-ethoxy-6-[(4-methylpiperazin-1-yl)iminomethyl]phenol;hydrochloride
CID 136666054
2-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-6-ethoxyphenol
CID 135948689
2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol
CID 2868303
2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate
CID 3407708
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
CID 2143757
2-ethoxy-6-[(Z)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
CID 135928779
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(furan-2-yl)methanimine
CID 2143736
2-[(E)-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-6-ethoxyphenol
CID 135571875
2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
CID 135603180
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine
CID 2180312

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol?
The IUPAC name of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol (CID 135821474) is 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol is CCOc1cccc(/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1O.
What is the InChIKey of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol?
The InChIKey is UWXFNDRYKAHZMG-HYARGMPZSA-O. The full InChI is InChI=1S/C20H24ClN3O2/c1-2-26-19-5-3-4-17(20(19)25)14-22-24-12-10-23(11-13-24)15-16-6-8-18(21)9-7-16/h3-9,14,25H,2,10-13,15H2,1H3/p+1/b22-14+.
What are the key properties of 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol?
2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol has a molecular weight of 374.89 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol is sourced from PubChem (CID 135821474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).