(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine

C18H21N4O2+ — CID 6861753

IUPAC(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C18H20N4O2/c23-22(24)18-9-5-4-8-17(18)14-19-21-12-10-20(11-13-21)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2/p+1/b19-14+
InChIKeyVKBQZSAOIDUDJG-XMHGGMMESA-O
MW325.39 g/mol
LogP1.33
Rot. Bonds5

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

(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine (PubChem CID 6861753) has the molecular formula C18H21N4O2+ and a molecular weight of 325.39 g/mol. Its IUPAC name is (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
PubChem CID6861753
Molecular FormulaC18H21N4O2+
Molecular Weight325.39 g/mol
Exact Mass325.17
IUPAC Name(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C18H20N4O2/c23-22(24)18-9-5-4-8-17(18)14-19-21-12-10-20(11-13-21)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2/p+1/b19-14+
InChIKeyVKBQZSAOIDUDJG-XMHGGMMESA-O
XLogP1.33
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.33
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-ethoxyphenyl)methanimine
CID 2139353
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
CID 6879368
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine
CID 6861747
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-pyridin-2-ylmethanimine
CID 6896955
N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
CID 2180308
(E)-N-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine
CID 5351051
(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine
CID 6886763
(E,Z)-N-(4-benzylpiperazin-4-ium-1-yl)-2-bromo-3-phenylprop-2-en-1-imine
CID 6879956
(Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine
CID 6861770
methyl 4-[(E)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]benzoate
CID 6861760
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-5-nitrophenyl)methanimine
CID 6879178

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine?
The IUPAC name of (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine (CID 6861753) is (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine is O=[N+]([O-])c1ccccc1/C=N/N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine?
The InChIKey is VKBQZSAOIDUDJG-XMHGGMMESA-O. The full InChI is InChI=1S/C18H20N4O2/c23-22(24)18-9-5-4-8-17(18)14-19-21-12-10-20(11-13-21)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2/p+1/b19-14+.
What are the key properties of (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine?
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine has a molecular weight of 325.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine is sourced from PubChem (CID 6861753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).