methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate

C20H24N3O2+ — CID 6861760

IUPACmethyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O2/c1-25-20(24)19-9-7-17(8-10-19)15-21-23-13-11-22(12-14-23)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1/b21-15+
InChIKeyWNMSSHCEANHRFO-RCCKNPSSSA-O
MW338.43 g/mol
LogP1.21
Rot. Bonds5

About methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate

methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate (PubChem CID 6861760) has the molecular formula C20H24N3O2+ and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
PubChem CID6861760
Molecular FormulaC20H24N3O2+
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Namemethyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O2/c1-25-20(24)19-9-7-17(8-10-19)15-21-23-13-11-22(12-14-23)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1/b21-15+
InChIKeyWNMSSHCEANHRFO-RCCKNPSSSA-O
XLogP1.21
TPSA46.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.21
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)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
CID 6879368
methyl 4-[(Z)-[[4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoyl]hydrazinylidene]methyl]benzoate
CID 7088024
methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531
(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6893865
methyl 4-[(Z)-[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]benzoate
CID 5344505
methyl 4-[(E)-(4-pyridin-1-ium-2-ylpiperazin-1-yl)iminomethyl]benzoate
CID 6881600
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine
CID 6861747
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
CID 2139353
(E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine
CID 6879956
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
CID 6861753
(Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine
CID 6861770

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate (CID 6861760) is methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate is COC(=O)c1ccc(/C=N/N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate?
The InChIKey is WNMSSHCEANHRFO-RCCKNPSSSA-O. The full InChI is InChI=1S/C20H23N3O2/c1-25-20(24)19-9-7-17(8-10-19)15-21-23-13-11-22(12-14-23)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1/b21-15+.
What are the key properties of methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate?
methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate has a molecular weight of 338.43 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate is sourced from PubChem (CID 6861760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).