(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine

C20H25ClN3O2+ — CID 6861806

IUPAC(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine
SMILESCOc1ccc(OC)c(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C20H24ClN3O2/c1-25-18-7-8-20(26-2)17(13-18)14-22-24-11-9-23(10-12-24)15-16-5-3-4-6-19(16)21/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b22-14+
InChIKeyCDRUTTYUDIMIMX-HYARGMPZSA-O
MW374.89 g/mol
LogP2.09
Rot. Bonds6

About (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine

(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine (PubChem CID 6861806) has the molecular formula C20H25ClN3O2+ and a molecular weight of 374.89 g/mol. Its IUPAC name is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine
PubChem CID6861806
Molecular FormulaC20H25ClN3O2+
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine
SMILESCOc1ccc(OC)c(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c1
InChIInChI=1S/C20H24ClN3O2/c1-25-18-7-8-20(26-2)17(13-18)14-22-24-11-9-23(10-12-24)15-16-5-3-4-6-19(16)21/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b22-14+
InChIKeyCDRUTTYUDIMIMX-HYARGMPZSA-O
XLogP2.09
TPSA38.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 52.09
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

[4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 6011567
N-(4-benzylpiperazin-1-yl)-1-(2,5-dimethoxyphenyl)methanimine
CID 869954
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine
CID 6960710
1-(2,5-dimethoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 1358400
(E)-1-(5-bromo-2-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6899953
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 6886002
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
CID 2143757
1-(2,5-dimethoxyphenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]methanimine
CID 1369069
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methoxyphenyl)methanimine
CID 5405984
(E)-N-(4-benzylpiperazin-1-yl)-1-(2,4-dimethoxyphenyl)methanimine
CID 6887175
(E)-1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-piperidin-1-ylmethanimine
CID 6902534

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine?
The IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine (CID 6861806) is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine?
The canonical SMILES for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine is COc1ccc(OC)c(/C=N/N2CC[NH+](Cc3ccccc3Cl)CC2)c1.
What is the InChIKey of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine?
The InChIKey is CDRUTTYUDIMIMX-HYARGMPZSA-O. The full InChI is InChI=1S/C20H24ClN3O2/c1-25-18-7-8-20(26-2)17(13-18)14-22-24-11-9-23(10-12-24)15-16-5-3-4-6-19(16)21/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b22-14+.
What are the key properties of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine?
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine has a molecular weight of 374.89 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine is sourced from PubChem (CID 6861806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).