(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine

C18H21BrN3+ — CID 6861747

IUPAC(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine
SMILESBrc1cccc(/C=N/N2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H20BrN3/c19-18-8-4-7-17(13-18)14-20-22-11-9-21(10-12-22)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/p+1/b20-14+
InChIKeyRMVJSHOIENRKIK-XSFVSMFZSA-O
MW359.29 g/mol
LogP2.18
Rot. Bonds4

About (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine

(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine (PubChem CID 6861747) has the molecular formula C18H21BrN3+ and a molecular weight of 359.29 g/mol. Its IUPAC name is (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine
PubChem CID6861747
Molecular FormulaC18H21BrN3+
Molecular Weight359.29 g/mol
Exact Mass358.09
IUPAC Name(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine
SMILESBrc1cccc(/C=N/N2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H20BrN3/c19-18-8-4-7-17(13-18)14-20-22-11-9-21(10-12-22)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/p+1/b20-14+
InChIKeyRMVJSHOIENRKIK-XSFVSMFZSA-O
XLogP2.18
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
(E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine
CID 6879956
(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6880210
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine
CID 6896955
N-(4-benzhydrylpiperazin-1-yl)-1-(3-bromophenyl)methanimine
CID 3122935
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
CID 6861753
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
CID 2143757
(Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine
CID 6861770
N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
CID 2180308
methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
CID 6861760
1-(3-bromophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanimine
CID 1243236
N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
CID 2139353

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine?
The IUPAC name of (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine (CID 6861747) is (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine.
What is the SMILES notation for (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine?
The canonical SMILES for (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine is Brc1cccc(/C=N/N2CC[NH+](Cc3ccccc3)CC2)c1.
What is the InChIKey of (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine?
The InChIKey is RMVJSHOIENRKIK-XSFVSMFZSA-O. The full InChI is InChI=1S/C18H20BrN3/c19-18-8-4-7-17(13-18)14-20-22-11-9-21(10-12-22)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/p+1/b20-14+.
What are the key properties of (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine?
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine has a molecular weight of 359.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine is sourced from PubChem (CID 6861747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).