4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol

C22H30N3O2+ — CID 2144594

IUPAC4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(C=NN2CC[NH+](Cc3ccc(C)cc3C)CC2)ccc1O
InChIInChI=1S/C22H29N3O2/c1-4-27-22-14-19(6-8-21(22)26)15-23-25-11-9-24(10-12-25)16-20-7-5-17(2)13-18(20)3/h5-8,13-15,26H,4,9-12,16H2,1-3H3/p+1
InChIKeyAIRSOJITXLPOPG-UHFFFAOYSA-O
MW368.50 g/mol
LogP2.14
Rot. Bonds6

About 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol

4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol (PubChem CID 2144594) has the molecular formula C22H30N3O2+ and a molecular weight of 368.50 g/mol. Its IUPAC name is 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol
PubChem CID2144594
Molecular FormulaC22H30N3O2+
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(C=NN2CC[NH+](Cc3ccc(C)cc3C)CC2)ccc1O
InChIInChI=1S/C22H29N3O2/c1-4-27-22-14-19(6-8-21(22)26)15-23-25-11-9-24(10-12-25)16-20-7-5-17(2)13-18(20)3/h5-8,13-15,26H,4,9-12,16H2,1-3H3/p+1
InChIKeyAIRSOJITXLPOPG-UHFFFAOYSA-O
XLogP2.14
TPSA49.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6897565
(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine
CID 6893930
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine
CID 2144597
(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6895199
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol
CID 1358323
4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-ethoxyphenol
CID 1184891
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-ethoxyphenyl)methanimine
CID 1367450
2-ethoxy-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
CID 135457671
2-methoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 135635783
3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776630
4-[(3,5-dimethylphenyl)iminomethyl]-2-ethoxyphenol
CID 135722054
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 6900531

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol?
The IUPAC name of 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol (CID 2144594) is 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol?
The canonical SMILES for 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol is CCOc1cc(C=NN2CC[NH+](Cc3ccc(C)cc3C)CC2)ccc1O.
What is the InChIKey of 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol?
The InChIKey is AIRSOJITXLPOPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O2/c1-4-27-22-14-19(6-8-21(22)26)15-23-25-11-9-24(10-12-25)16-20-7-5-17(2)13-18(20)3/h5-8,13-15,26H,4,9-12,16H2,1-3H3/p+1.
What are the key properties of 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol?
4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol has a molecular weight of 368.50 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol is sourced from PubChem (CID 2144594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).