(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine

C20H25ClN3+ — CID 6897565

IUPAC(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESCc1ccc(C[NH+]2CCN(/N=C/c3cccc(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C20H24ClN3/c1-16-6-7-19(17(2)12-16)15-23-8-10-24(11-9-23)22-14-18-4-3-5-20(21)13-18/h3-7,12-14H,8-11,15H2,1-2H3/p+1/b22-14+
InChIKeyJJWHTBQHMIFFKB-HYARGMPZSA-O
MW342.89 g/mol
LogP2.69
Rot. Bonds4

About (E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine

(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine (PubChem CID 6897565) has the molecular formula C20H25ClN3+ and a molecular weight of 342.89 g/mol. Its IUPAC name is (E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
PubChem CID6897565
Molecular FormulaC20H25ClN3+
Molecular Weight342.89 g/mol
Exact Mass342.17
IUPAC Name(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESCc1ccc(C[NH+]2CCN(/N=C/c3cccc(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C20H24ClN3/c1-16-6-7-19(17(2)12-16)15-23-8-10-24(11-9-23)22-14-18-4-3-5-20(21)13-18/h3-7,12-14H,8-11,15H2,1-2H3/p+1/b22-14+
InChIKeyJJWHTBQHMIFFKB-HYARGMPZSA-O
XLogP2.69
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6880210
(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]methanimine
CID 5347583
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine
CID 2144597
(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-1-(5-methylthiophen-2-yl)methanimine
CID 6893930
4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol
CID 2144594
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
CID 6879368
N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
CID 2180308
(Z)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-phenylmethanimine
CID 5415240
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
CID 2143757
N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(3-methoxyphenyl)methanimine
CID 879035
N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(3-methylphenyl)methanimine
CID 879215
(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6895199

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The IUPAC name of (E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine (CID 6897565) is (E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine.
What is the SMILES notation for (E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The canonical SMILES for (E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine is Cc1ccc(C[NH+]2CCN(/N=C/c3cccc(Cl)c3)CC2)c(C)c1.
What is the InChIKey of (E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The InChIKey is JJWHTBQHMIFFKB-HYARGMPZSA-O. The full InChI is InChI=1S/C20H24ClN3/c1-16-6-7-19(17(2)12-16)15-23-8-10-24(11-9-23)22-14-18-4-3-5-20(21)13-18/h3-7,12-14H,8-11,15H2,1-2H3/p+1/b22-14+.
What are the key properties of (E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine has a molecular weight of 342.89 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine is sourced from PubChem (CID 6897565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).