2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

C15H20F2IN5O2 — CID 111865591

IUPAC2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCc1nc(C)no1.I
InChIInChI=1S/C15H19F2N5O2.HI/c1-3-18-15(20-9-13-21-10(2)22-24-13)19-8-11-6-4-5-7-12(11)23-14(16)17;/h4-7,14H,3,8-9H2,1-2H3,(H2,18,19,20);1H
InChIKeyYYXPUUIHCKWWPD-UHFFFAOYSA-N
MW467.26 g/mol
LogP2.85
Rot. Bonds7

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111865591) has the molecular formula C15H20F2IN5O2 and a molecular weight of 467.26 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111865591
Molecular FormulaC15H20F2IN5O2
Molecular Weight467.26 g/mol
Exact Mass467.06
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCc1nc(C)no1.I
InChIInChI=1S/C15H19F2N5O2.HI/c1-3-18-15(20-9-13-21-10(2)22-24-13)19-8-11-6-4-5-7-12(11)23-14(16)17;/h4-7,14H,3,8-9H2,1-2H3,(H2,18,19,20);1H
InChIKeyYYXPUUIHCKWWPD-UHFFFAOYSA-N
XLogP2.85
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 52.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111215506
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553182
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111864814
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258055
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553183
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110970961
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938808
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847989
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111588222
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111339518
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111865835
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707069

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (CID 111865591) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)F)NCc1nc(C)no1.I.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is YYXPUUIHCKWWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5O2.HI/c1-3-18-15(20-9-13-21-10(2)22-24-13)19-8-11-6-4-5-7-12(11)23-14(16)17;/h4-7,14H,3,8-9H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 467.26 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111865591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).