methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate

C18H21N4O2+ — CID 6881600

IUPACmethyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C18H20N4O2/c1-24-18(23)16-7-5-15(6-8-16)14-20-22-12-10-21(11-13-22)17-4-2-3-9-19-17/h2-9,14H,10-13H2,1H3/p+1/b20-14+
InChIKeyWJLAPVZJBPPEEN-XSFVSMFZSA-O
MW325.39 g/mol
LogP1.44
Rot. Bonds4

About methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate

methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate (PubChem CID 6881600) has the molecular formula C18H21N4O2+ and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate
PubChem CID6881600
Molecular FormulaC18H21N4O2+
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Namemethyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C18H20N4O2/c1-24-18(23)16-7-5-15(6-8-16)14-20-22-12-10-21(11-13-22)17-4-2-3-9-19-17/h2-9,14H,10-13H2,1H3/p+1/b20-14+
InChIKeyWJLAPVZJBPPEEN-XSFVSMFZSA-O
XLogP1.44
TPSA59.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 4-[(Z)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoate
CID 5344505
(E)-1-(3,4-dichlorophenyl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine
CID 6867718
methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
CID 6861760
2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7462149
methyl 4-[(Z)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate
CID 5435001
methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6959901
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
methyl 4-[(diphenylhydrazinylidene)methyl]benzoate
CID 5187336
methyl 4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 760472
methyl 6-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
CID 7018311
methyl 4-[(Z)-(2-amino-4-methyl-6-oxo-1-pyridinyl)iminomethyl]benzoate
CID 9024468
3-phenyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4743077

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate (CID 6881600) is methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate is COC(=O)c1ccc(/C=N/N2CCN(c3cccc[nH+]3)CC2)cc1.
What is the InChIKey of methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate?
The InChIKey is WJLAPVZJBPPEEN-XSFVSMFZSA-O. The full InChI is InChI=1S/C18H20N4O2/c1-24-18(23)16-7-5-15(6-8-16)14-20-22-12-10-21(11-13-22)17-4-2-3-9-19-17/h2-9,14H,10-13H2,1H3/p+1/b20-14+.
What are the key properties of methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate?
methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate has a molecular weight of 325.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate is sourced from PubChem (CID 6881600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).