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

C15H20N5O4+ — CID 7060025

IUPAC3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
SMILESCc1nonc1OCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N5O4/c1-12-15(17-24-16-12)23-11-10-18-6-8-19(9-7-18)13-2-4-14(5-3-13)20(21)22/h2-5H,6-11H2,1H3/p+1
InChIKeyRDGCEKNWNLUOHF-UHFFFAOYSA-O
MW334.36 g/mol
LogP0.07
Rot. Bonds6

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

3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole (PubChem CID 7060025) has the molecular formula C15H20N5O4+ and a molecular weight of 334.36 g/mol. Its IUPAC name is 3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
PubChem CID7060025
Molecular FormulaC15H20N5O4+
Molecular Weight334.36 g/mol
Exact Mass334.15
IUPAC Name3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
SMILESCc1nonc1OCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N5O4/c1-12-15(17-24-16-12)23-11-10-18-6-8-19(9-7-18)13-2-4-14(5-3-13)20(21)22/h2-5H,6-11H2,1H3/p+1
InChIKeyRDGCEKNWNLUOHF-UHFFFAOYSA-O
XLogP0.07
TPSA98.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine
CID 7083657
3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
CID 7319779
3-methyl-4-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole chloride
CID 44665853
3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole
CID 2942970
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734
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-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
CID 7366059
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole?
The IUPAC name of 3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole (CID 7060025) is 3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole.
What is the SMILES notation for 3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole?
The canonical SMILES for 3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole is Cc1nonc1OCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole?
The InChIKey is RDGCEKNWNLUOHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N5O4/c1-12-15(17-24-16-12)23-11-10-18-6-8-19(9-7-18)13-2-4-14(5-3-13)20(21)22/h2-5H,6-11H2,1H3/p+1.
What are the key properties of 3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole?
3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole has a molecular weight of 334.36 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole is sourced from PubChem (CID 7060025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).