(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine

C20H25ClN3O+ — CID 6960710

IUPAC(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine
SMILESCOc1ccc(/C(C)=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H24ClN3O/c1-16(17-7-9-19(25-2)10-8-17)22-24-13-11-23(12-14-24)15-18-5-3-4-6-20(18)21/h3-10H,11-15H2,1-2H3/p+1/b22-16+
InChIKeyILIKQSRJWVVDMW-CJLVFECKSA-O
MW358.89 g/mol
LogP2.47
Rot. Bonds5

About (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine

(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine (PubChem CID 6960710) has the molecular formula C20H25ClN3O+ and a molecular weight of 358.89 g/mol. Its IUPAC name is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine.

Molecular Properties

Compound Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine
PubChem CID6960710
Molecular FormulaC20H25ClN3O+
Molecular Weight358.89 g/mol
Exact Mass358.17
IUPAC Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine
SMILESCOc1ccc(/C(C)=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H24ClN3O/c1-16(17-7-9-19(25-2)10-8-17)22-24-13-11-23(12-14-24)15-18-5-3-4-6-20(18)21/h3-10H,11-15H2,1-2H3/p+1/b22-16+
InChIKeyILIKQSRJWVVDMW-CJLVFECKSA-O
XLogP2.47
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine
CID 6973039
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)ethanimine
CID 7784228
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine
CID 6861806
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-naphthalen-2-ylethanimine
CID 7422706
(Z)-N-(4-benzylpiperazin-1-yl)-1-(4-methoxyphenyl)ethanimine
CID 5413986
(Z)-1-(4-methoxyphenyl)-N-(4-phenylpiperazin-1-yl)ethanimine
CID 5398172
[4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 6011567
4-[(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-C-methylcarbonimidoyl]phenol
CID 135642166
1-(4-methoxyphenyl)-N-[4-(2-methoxyphenyl)piperazin-1-yl]ethanimine
CID 761172
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 6886002
1-[(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4755340

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine?
The IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine (CID 6960710) is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine.
What is the SMILES notation for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine?
The canonical SMILES for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine is COc1ccc(/C(C)=N/N2CC[NH+](Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine?
The InChIKey is ILIKQSRJWVVDMW-CJLVFECKSA-O. The full InChI is InChI=1S/C20H24ClN3O/c1-16(17-7-9-19(25-2)10-8-17)22-24-13-11-23(12-14-24)15-18-5-3-4-6-20(18)21/h3-10H,11-15H2,1-2H3/p+1/b22-16+.
What are the key properties of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine?
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine has a molecular weight of 358.89 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine is sourced from PubChem (CID 6960710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).