(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine

C20H26N3O+ — CID 6893865

IUPAC(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESCOc1ccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H25N3O/c1-17-3-5-19(6-4-17)16-22-11-13-23(14-12-22)21-15-18-7-9-20(24-2)10-8-18/h3-10,15H,11-14,16H2,1-2H3/p+1/b21-15+
InChIKeyVMMKRDFBJUXBLJ-RCCKNPSSSA-O
MW324.45 g/mol
LogP1.74
Rot. Bonds5

About (E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine

(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine (PubChem CID 6893865) has the molecular formula C20H26N3O+ and a molecular weight of 324.45 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
PubChem CID6893865
Molecular FormulaC20H26N3O+
Molecular Weight324.45 g/mol
Exact Mass324.21
IUPAC Name(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESCOc1ccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H25N3O/c1-17-3-5-19(6-4-17)16-22-11-13-23(14-12-22)21-15-18-7-9-20(24-2)10-8-18/h3-10,15H,11-14,16H2,1-2H3/p+1/b21-15+
InChIKeyVMMKRDFBJUXBLJ-RCCKNPSSSA-O
XLogP1.74
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6895199
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
CID 6879368
(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6880210
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
CID 2143757
(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6899953
N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
CID 2180308
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methylsulfanylphenyl)methanimine
CID 2180312
methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
CID 6861760
(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(4-propoxyphenyl)methanimine
CID 7420750
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7098465
1-(4-ethoxyphenyl)-N-[4-(4-methylphenyl)piperazin-1-yl]methanimine
CID 727396
4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol
CID 2144594

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The IUPAC name of (E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine (CID 6893865) is (E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine is COc1ccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The InChIKey is VMMKRDFBJUXBLJ-RCCKNPSSSA-O. The full InChI is InChI=1S/C20H25N3O/c1-17-3-5-19(6-4-17)16-22-11-13-23(14-12-22)21-15-18-7-9-20(24-2)10-8-18/h3-10,15H,11-14,16H2,1-2H3/p+1/b21-15+.
What are the key properties of (E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine has a molecular weight of 324.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine is sourced from PubChem (CID 6893865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).