N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine

C19H23N4O2+ — CID 2180308

IUPACN-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
SMILESCc1ccc(C[NH+]2CCN(N=Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H22N4O2/c1-16-5-7-17(8-6-16)15-21-9-11-22(12-10-21)20-14-18-3-2-4-19(13-18)23(24)25/h2-8,13-14H,9-12,15H2,1H3/p+1
InChIKeyLVTSHKAPFSMDRC-UHFFFAOYSA-O
MW339.42 g/mol
LogP1.64
Rot. Bonds5

About N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine

N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine (PubChem CID 2180308) has the molecular formula C19H23N4O2+ and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
PubChem CID2180308
Molecular FormulaC19H23N4O2+
Molecular Weight339.42 g/mol
Exact Mass339.18
IUPAC NameN-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
SMILESCc1ccc(C[NH+]2CCN(N=Cc3cccc([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H22N4O2/c1-16-5-7-17(8-6-16)15-21-9-11-22(12-10-21)20-14-18-3-2-4-19(13-18)23(24)25/h2-8,13-14H,9-12,15H2,1H3/p+1
InChIKeyLVTSHKAPFSMDRC-UHFFFAOYSA-O
XLogP1.64
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.64
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

(E)-1-(3-chlorophenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6880210
(E)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-phenylmethanimine
CID 6879368
(E)-1-(3,4-dimethoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6895199
(E)-1-(4-methoxyphenyl)-N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6893865
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-bromophenyl)methanimine
CID 6861747
N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(3-methoxyphenyl)methanimine
CID 2143757
(E)-1-(3-chlorophenyl)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-4-ium-1-yl]methanimine
CID 6897565
(Z)-N-(4-benzhydrylpiperazin-1-yl)-1-(3-nitrophenyl)methanimine
CID 5342991
(Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
CID 6509368
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(3-nitrophenyl)methanimine;hydrochloride
CID 5343168
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine
CID 2168889

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine?
The IUPAC name of N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine (CID 2180308) is N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine?
The canonical SMILES for N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine is Cc1ccc(C[NH+]2CCN(N=Cc3cccc([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine?
The InChIKey is LVTSHKAPFSMDRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O2/c1-16-5-7-17(8-6-16)15-21-9-11-22(12-10-21)20-14-18-3-2-4-19(13-18)23(24)25/h2-8,13-14H,9-12,15H2,1H3/p+1.
What are the key properties of N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine?
N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine has a molecular weight of 339.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 2180308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).