N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine

C18H20N4O2 — CID 781474

IUPACN-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H20N4O2/c23-22(24)18-8-6-16(7-9-18)14-19-21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2
InChIKeyIFTHHVIKAXMTQT-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.75
Rot. Bonds5

About N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine

N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine (PubChem CID 781474) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
PubChem CID781474
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H20N4O2/c23-22(24)18-8-6-16(7-9-18)14-19-21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2
InChIKeyIFTHHVIKAXMTQT-UHFFFAOYSA-N
XLogP2.75
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 7387962
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 1110806
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-chloro-5-nitrophenyl)methanimine
CID 6879178
N-(4-benzylpiperazin-1-yl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 1311667
(E)-N-(4-benzylpiperazin-1-yl)-1-(4-bromophenyl)methanimine
CID 5343052
N-(4-benzylpiperazin-1-yl)-1-(4-methylphenyl)methanimine
CID 726928
1-(4-nitrophenyl)-N-pyrrolidin-1-ylmethanimine
CID 71401110
N-(4-benzylpiperazin-1-yl)-1-pyridin-4-ylmethanimine;hydrochloride
CID 2868959
(E)-N-(4-benzylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)methanimine
CID 7387954
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
4-[(4-benzylpiperazin-1-yl)iminomethyl]-N,N-diethylaniline
CID 1110798
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine (CID 781474) is N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine is O=[N+]([O-])c1ccc(C=NN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine?
The InChIKey is IFTHHVIKAXMTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-22(24)18-8-6-16(7-9-18)14-19-21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2.
What are the key properties of N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine?
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine has a molecular weight of 324.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 781474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).