N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine

C12H17N4O2+ — CID 2168889

IUPACN-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine
SMILESC[NH+]1CCN(N=Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H16N4O2/c1-14-6-8-15(9-7-14)13-10-11-2-4-12(5-3-11)16(17)18/h2-5,10H,6-9H2,1H3/p+1
InChIKeyYDPFSXYUVXYZIP-UHFFFAOYSA-O
MW249.29 g/mol
LogP-0.24
Rot. Bonds3

About N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine

N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine (PubChem CID 2168889) has the molecular formula C12H17N4O2+ and a molecular weight of 249.29 g/mol. Its IUPAC name is N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine
PubChem CID2168889
Molecular FormulaC12H17N4O2+
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC NameN-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine
SMILESC[NH+]1CCN(N=Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H16N4O2/c1-14-6-8-15(9-7-14)13-10-11-2-4-12(5-3-11)16(17)18/h2-5,10H,6-9H2,1H3/p+1
InChIKeyYDPFSXYUVXYZIP-UHFFFAOYSA-O
XLogP-0.24
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.24
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'}

Analyze N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitrophenyl)-N-pyrrolidin-1-ylmethanimine
CID 71401110
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
CID 781474
(Z)-N-(4-methylpiperazin-4-ium-1-yl)-1-(4-morpholin-4-ylphenyl)methanimine
CID 9058568
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 1110806
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 7387962
N-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-(3-nitrophenyl)methanimine
CID 2180308
(Z)-N-(4-methylpiperazin-1-yl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
CID 5403502
(E)-1-(2-chloro-5-nitrophenyl)-N-(4-methylpiperazin-1-yl)methanimine
CID 170978138
N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7405920
1-(4-nitrophenyl)-N-trimethylsilylmethanimine
CID 71350619
(Z)-1-[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]-N-morpholin-4-ylmethanimine
CID 9143313
N-(4-methylpiperazin-4-ium-1-yl)-2-(4-nitrophenyl)acetamide
CID 7893090

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine (CID 2168889) is N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine is C[NH+]1CCN(N=Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine?
The InChIKey is YDPFSXYUVXYZIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N4O2/c1-14-6-8-15(9-7-14)13-10-11-2-4-12(5-3-11)16(17)18/h2-5,10H,6-9H2,1H3/p+1.
What are the key properties of N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine?
N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine has a molecular weight of 249.29 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 2168889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).