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

C16H21N5O4 — CID 75522907

IUPAC5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCCOc1cccc(N2CCN(Cc3nc(C)no3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O4/c1-3-24-14-6-4-5-13(16(14)21(22)23)20-9-7-19(8-10-20)11-15-17-12(2)18-25-15/h4-6H,3,7-11H2,1-2H3
InChIKeyPFOXCFKZPMVCEF-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.01
Rot. Bonds6

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

5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 75522907) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
PubChem CID75522907
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
SMILESCCOc1cccc(N2CCN(Cc3nc(C)no3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O4/c1-3-24-14-6-4-5-13(16(14)21(22)23)20-9-7-19(8-10-20)11-15-17-12(2)18-25-15/h4-6H,3,7-11H2,1-2H3
InChIKeyPFOXCFKZPMVCEF-UHFFFAOYSA-N
XLogP2.01
TPSA97.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol
CID 84597821
2-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]phenol
CID 32825591
4-(3-ethoxy-2-nitrophenyl)-1-methylpiperazin-2-one
CID 91648240
2-[4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 17440213
4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 49429606
1-(3-ethoxy-2-nitrophenyl)-N-phenylpiperidin-4-amine
CID 133468927
8-(3-ethoxy-2-nitrophenyl)-5-oxa-8-azaspiro[3.5]nonane
CID 75522955
(3R)-1-(3-ethoxy-2-nitrophenyl)pyrrolidin-3-ol
CID 113423410
(3R)-1-(3-ethoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976212
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791208
5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 33439623
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole (CID 75522907) is 5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is CCOc1cccc(N2CCN(Cc3nc(C)no3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is PFOXCFKZPMVCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-3-24-14-6-4-5-13(16(14)21(22)23)20-9-7-19(8-10-20)11-15-17-12(2)18-25-15/h4-6H,3,7-11H2,1-2H3.
What are the key properties of 5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole?
5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 347.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-ethoxy-2-nitrophenyl)piperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 75522907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).