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

C15H19F3IN5O — CID 111295442

IUPAC2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1nc(C)no1.I
InChIInChI=1S/C15H18F3N5O.HI/c1-10-22-13(24-23-10)9-21-14(19-2)20-8-7-11-3-5-12(6-4-11)15(16,17)18;/h3-6H,7-9H2,1-2H3,(H2,19,20,21);1H
InChIKeyZATKVTOEQHZEMT-UHFFFAOYSA-N
MW469.25 g/mol
LogP2.92
Rot. Bonds5

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

2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295442) has the molecular formula C15H19F3IN5O and a molecular weight of 469.25 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111295442
Molecular FormulaC15H19F3IN5O
Molecular Weight469.25 g/mol
Exact Mass469.06
IUPAC Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1nc(C)no1.I
InChIInChI=1S/C15H18F3N5O.HI/c1-10-22-13(24-23-10)9-21-14(19-2)20-8-7-11-3-5-12(6-4-11)15(16,17)18;/h3-6H,7-9H2,1-2H3,(H2,19,20,21);1H
InChIKeyZATKVTOEQHZEMT-UHFFFAOYSA-N
XLogP2.92
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.25
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420474
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111170573
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111648613
2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 95930427
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111231638
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111196732
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349774
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111774667
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111774668
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111837708

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295442) is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1nc(C)no1.I.
What is the InChIKey of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is ZATKVTOEQHZEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O.HI/c1-10-22-13(24-23-10)9-21-14(19-2)20-8-7-11-3-5-12(6-4-11)15(16,17)18;/h3-6H,7-9H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 469.25 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).