[4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate

C21H25ClN3O3+ — CID 6011567

IUPAC[4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)ccc1OC(C)=O
InChIInChI=1S/C21H24ClN3O3/c1-16(26)28-20-8-7-17(13-21(20)27-2)14-23-25-11-9-24(10-12-25)15-18-5-3-4-6-19(18)22/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b23-14-
InChIKeyMWLLHDXCLRCYOA-UCQKPKSFSA-O
MW402.90 g/mol
LogP2.01
Rot. Bonds6

About [4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate

[4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate (PubChem CID 6011567) has the molecular formula C21H25ClN3O3+ and a molecular weight of 402.90 g/mol. Its IUPAC name is [4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate
PubChem CID6011567
Molecular FormulaC21H25ClN3O3+
Molecular Weight402.90 g/mol
Exact Mass402.16
IUPAC Name[4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)ccc1OC(C)=O
InChIInChI=1S/C21H24ClN3O3/c1-16(26)28-20-8-7-17(13-21(20)27-2)14-23-25-11-9-24(10-12-25)15-18-5-3-4-6-19(18)22/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b23-14-
InChIKeyMWLLHDXCLRCYOA-UCQKPKSFSA-O
XLogP2.01
TPSA55.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(2,5-dimethoxyphenyl)methanimine
CID 6861806
(E)-1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-piperidin-1-ylmethanimine
CID 6902534
(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6895199
1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6943021
[2-methoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 9058604
1-(3-bromo-4-methoxyphenyl)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanimine
CID 1125280
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-methoxyphenyl)ethanimine
CID 6960710
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 6886002
[4-[(Z)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 9012463
(Z)-N-(4-benzylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)methanimine
CID 5413985
[2-methoxy-4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] acetate
CID 932190

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate (CID 6011567) is [4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate is COc1cc(/C=N\N2CC[NH+](Cc3ccccc3Cl)CC2)ccc1OC(C)=O.
What is the InChIKey of [4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
The InChIKey is MWLLHDXCLRCYOA-UCQKPKSFSA-O. The full InChI is InChI=1S/C21H24ClN3O3/c1-16(26)28-20-8-7-17(13-21(20)27-2)14-23-25-11-9-24(10-12-25)15-18-5-3-4-6-19(18)22/h3-8,13-14H,9-12,15H2,1-2H3/p+1/b23-14-.
What are the key properties of [4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
[4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate has a molecular weight of 402.90 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 6011567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).