4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine

C14H19N6O4+ — CID 7083657

IUPAC4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1OCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N6O4/c15-13-14(17-24-16-13)23-10-9-18-5-7-19(8-6-18)11-1-3-12(4-2-11)20(21)22/h1-4H,5-10H2,(H2,15,16)/p+1
InChIKeyQQIONKJGSZDMJO-UHFFFAOYSA-O
MW335.34 g/mol
LogP-0.66
Rot. Bonds6

About 4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine

4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine (PubChem CID 7083657) has the molecular formula C14H19N6O4+ and a molecular weight of 335.34 g/mol. Its IUPAC name is 4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine
PubChem CID7083657
Molecular FormulaC14H19N6O4+
Molecular Weight335.34 g/mol
Exact Mass335.15
IUPAC Name4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1OCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N6O4/c15-13-14(17-24-16-13)23-10-9-18-5-7-19(8-6-18)11-1-3-12(4-2-11)20(21)22/h1-4H,5-10H2,(H2,15,16)/p+1
InChIKeyQQIONKJGSZDMJO-UHFFFAOYSA-O
XLogP-0.66
TPSA124.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
CID 7060025
3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
CID 7319779
N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 3701878
3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride
CID 44665853
1-methanidyl-4-(4-nitrophenyl)piperazin-1-ium
CID 20723203
(2S)-1,1,1-trifluoro-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7085021
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
CID 7366059
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine (CID 7083657) is 4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine is Nc1nonc1OCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine?
The InChIKey is QQIONKJGSZDMJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N6O4/c15-13-14(17-24-16-13)23-10-9-18-5-7-19(8-6-18)11-1-3-12(4-2-11)20(21)22/h1-4H,5-10H2,(H2,15,16)/p+1.
What are the key properties of 4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine?
4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine has a molecular weight of 335.34 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 7083657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).