(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine

C22H22N4O2 — CID 6886763

IUPAC(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H22N4O2/c27-26(28)22-11-4-2-7-19(22)16-23-25-14-12-24(13-15-25)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16H,12-15,17H2/b23-16+
InChIKeyAPRJNEQYSCRAMY-XQNSMLJCSA-N
MW374.44 g/mol
LogP3.90
Rot. Bonds5

About (E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine

(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine (PubChem CID 6886763) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is (E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine
PubChem CID6886763
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H22N4O2/c27-26(28)22-11-4-2-7-19(22)16-23-25-14-12-24(13-15-25)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16H,12-15,17H2/b23-16+
InChIKeyAPRJNEQYSCRAMY-XQNSMLJCSA-N
XLogP3.90
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.90
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)-1-naphthalen-1-yl-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 6891657
2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol
CID 1361872
(E)-1-(4-chlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 6867526
(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(4-phenylphenyl)methanimine
CID 6869593
4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid
CID 1368833
(Z)-1-(3-methylthiophen-2-yl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 5414843
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-(3-methoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 1368428
1-(2,5-dimethoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 1358400
N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 2870743
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
CID 6861753
N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 2143797

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine?
The IUPAC name of (E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine (CID 6886763) is (E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine.
What is the SMILES notation for (E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine?
The canonical SMILES for (E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine is O=[N+]([O-])c1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of (E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine?
The InChIKey is APRJNEQYSCRAMY-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-26(28)22-11-4-2-7-19(22)16-23-25-14-12-24(13-15-25)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16H,12-15,17H2/b23-16+.
What are the key properties of (E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine?
(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine has a molecular weight of 374.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine is sourced from PubChem (CID 6886763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).