1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine

C17H23F2N5O2 — CID 111515943

IUPAC1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
SMILESCCOC(C)c1noc(CN/C(=N\C)NC(C)c2ccc(F)cc2F)n1
InChIInChI=1S/C17H23F2N5O2/c1-5-25-11(3)16-23-15(26-24-16)9-21-17(20-4)22-10(2)13-7-6-12(18)8-14(13)19/h6-8,10-11H,5,9H2,1-4H3,(H2,20,21,22)
InChIKeyCOTUMZVKZBKKRQ-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.87
Rot. Bonds7

About 1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine

1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine (PubChem CID 111515943) has the molecular formula C17H23F2N5O2 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
PubChem CID111515943
Molecular FormulaC17H23F2N5O2
Molecular Weight367.40 g/mol
Exact Mass367.18
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
SMILESCCOC(C)c1noc(CN/C(=N\C)NC(C)c2ccc(F)cc2F)n1
InChIInChI=1S/C17H23F2N5O2/c1-5-25-11(3)16-23-15(26-24-16)9-21-17(20-4)22-10(2)13-7-6-12(18)8-14(13)19/h6-8,10-11H,5,9H2,1-4H3,(H2,20,21,22)
InChIKeyCOTUMZVKZBKKRQ-UHFFFAOYSA-N
XLogP2.87
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111492117
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111511704
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111513626
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111509836
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109465015
1-[1-(3,4-difluorophenyl)ethyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine
CID 111516021
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111516376
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 111518212
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111516745
4-(5-chloro-2-methylphenyl)-N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111513725
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111527832
1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111981178

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine (CID 111515943) is 1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine is CCOC(C)c1noc(CN/C(=N\C)NC(C)c2ccc(F)cc2F)n1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine?
The InChIKey is COTUMZVKZBKKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O2/c1-5-25-11(3)16-23-15(26-24-16)9-21-17(20-4)22-10(2)13-7-6-12(18)8-14(13)19/h6-8,10-11H,5,9H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine?
1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine has a molecular weight of 367.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111515943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).