2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole

C17H18N6O2 — CID 110187118

IUPAC2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIInChI=1S/C17H18N6O2/c24-23(25)13-5-6-17(18-11-13)22-9-7-21(8-10-22)12-16-19-14-3-1-2-4-15(14)20-16/h1-6,11H,7-10,12H2,(H,19,20)
InChIKeyKLWKRKWSTZRJMY-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.19
Rot. Bonds4

About 2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole

2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole (PubChem CID 110187118) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole
PubChem CID110187118
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIInChI=1S/C17H18N6O2/c24-23(25)13-5-6-17(18-11-13)22-9-7-21(8-10-22)12-16-19-14-3-1-2-4-15(14)20-16/h1-6,11H,7-10,12H2,(H,19,20)
InChIKeyKLWKRKWSTZRJMY-UHFFFAOYSA-N
XLogP2.19
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole 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

(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 69199029
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
2-[(4-methylpiperazin-1-yl)methyl]-6-nitro-1H-benzimidazole
CID 4915687
2-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 11300847
2-[[4-[6-(4-fluorophenyl)pyridazin-3-yl]piperazin-1-yl]methyl]-1H-benzimidazole
CID 139028312
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11289781
2-[[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 75438688
2-[[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 166601916
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11738728
2-[[4-[(1R)-1-phenylethyl]piperazin-1-yl]methyl]-1H-benzimidazole
CID 51697276

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole (CID 110187118) is 2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole is O=[N+]([O-])c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1.
What is the InChIKey of 2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole?
The InChIKey is KLWKRKWSTZRJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c24-23(25)13-5-6-17(18-11-13)22-9-7-21(8-10-22)12-16-19-14-3-1-2-4-15(14)20-16/h1-6,11H,7-10,12H2,(H,19,20).
What are the key properties of 2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole?
2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole has a molecular weight of 338.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 110187118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).