N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine

C20H26N3O+ — CID 2139353

IUPACN-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
SMILESCCOc1ccccc1C=NN1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H25N3O/c1-2-24-20-11-7-6-10-19(20)16-21-23-14-12-22(13-15-23)17-18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3/p+1
InChIKeyCSOCDXBNNWJKLT-UHFFFAOYSA-O
MW324.45 g/mol
LogP1.82
Rot. Bonds6

About N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine

N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine (PubChem CID 2139353) has the molecular formula C20H26N3O+ and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine.

Molecular Properties

Compound NameN-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
PubChem CID2139353
Molecular FormulaC20H26N3O+
Molecular Weight324.45 g/mol
Exact Mass324.21
IUPAC NameN-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
SMILESCCOc1ccccc1C=NN1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H25N3O/c1-2-24-20-11-7-6-10-19(20)16-21-23-14-12-22(13-15-23)17-18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3/p+1
InChIKeyCSOCDXBNNWJKLT-UHFFFAOYSA-O
XLogP1.82
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]iminomethyl]-6-ethoxyphenol
CID 135821474
N-(4-benzylpiperazin-1-yl)-1-(2-ethoxyphenyl)methanimine chloride
CID 53351898
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
CID 6861753
2-ethoxy-6-[[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenolate
CID 3407708
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine
CID 6896955
2-ethoxy-6-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenol
CID 135852425
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
CID 6879368
methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
CID 6861760
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine
CID 6861747
2-ethoxy-6-[[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]iminomethyl]phenolate
CID 5201228
2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-6-ethoxyphenol
CID 2868303
(E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine
CID 6879956

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine?
The IUPAC name of N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine (CID 2139353) is N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine.
What is the SMILES notation for N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine?
The canonical SMILES for N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine is CCOc1ccccc1C=NN1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine?
The InChIKey is CSOCDXBNNWJKLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O/c1-2-24-20-11-7-6-10-19(20)16-21-23-14-12-22(13-15-23)17-18-8-4-3-5-9-18/h3-11,16H,2,12-15,17H2,1H3/p+1.
What are the key properties of N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine?
N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine has a molecular weight of 324.45 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine is sourced from PubChem (CID 2139353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).