(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine

C21H28N3O2+ — CID 6895199

IUPAC(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESCOc1ccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C21H27N3O2/c1-17-4-6-18(7-5-17)16-23-10-12-24(13-11-23)22-15-19-8-9-20(25-2)21(14-19)26-3/h4-9,14-15H,10-13,16H2,1-3H3/p+1/b22-15+
InChIKeyQZVQRTFGMGYIQD-PXLXIMEGSA-O
MW354.47 g/mol
LogP1.75
Rot. Bonds6

About (E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine

(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine (PubChem CID 6895199) has the molecular formula C21H28N3O2+ and a molecular weight of 354.47 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
PubChem CID6895199
Molecular FormulaC21H28N3O2+
Molecular Weight354.47 g/mol
Exact Mass354.22
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
SMILESCOc1ccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C21H27N3O2/c1-17-4-6-18(7-5-17)16-23-10-12-24(13-11-23)22-15-19-8-9-20(25-2)21(14-19)26-3/h4-9,14-15H,10-13,16H2,1-3H3/p+1/b22-15+
InChIKeyQZVQRTFGMGYIQD-PXLXIMEGSA-O
XLogP1.75
TPSA38.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6893865
(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6899953
(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-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
CID 2180308
(E)-1-(4-ethoxy-3-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 6900531
[4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 6011567
1-(3,4-dimethoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 869996
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
CID 2143757
2-methoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
CID 135635783
4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-ethoxyphenol
CID 2144594
(Z)-N-(4-benzylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)methanimine
CID 5413985

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine (CID 6895199) is (E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine is COc1ccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
The InChIKey is QZVQRTFGMGYIQD-PXLXIMEGSA-O. The full InChI is InChI=1S/C21H27N3O2/c1-17-4-6-18(7-5-17)16-23-10-12-24(13-11-23)22-15-19-8-9-20(25-2)21(14-19)26-3/h4-9,14-15H,10-13,16H2,1-3H3/p+1/b22-15+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine?
(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine has a molecular weight of 354.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine is sourced from PubChem (CID 6895199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).