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

C17H23F3IN5O — CID 111621305

IUPAC1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1noc(C(C)(C)C)n1.I
InChIInChI=1S/C17H22F3N5O.HI/c1-16(2,3)14-24-13(25-26-14)10-23-15(21-4)22-9-11-6-5-7-12(8-11)17(18,19)20;/h5-8H,9-10H2,1-4H3,(H2,21,22,23);1H
InChIKeyALGABQNIYXFLOP-UHFFFAOYSA-N
MW497.30 g/mol
LogP3.87
Rot. Bonds4

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

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111621305) has the molecular formula C17H23F3IN5O and a molecular weight of 497.30 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111621305
Molecular FormulaC17H23F3IN5O
Molecular Weight497.30 g/mol
Exact Mass497.09
IUPAC Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1noc(C(C)(C)C)n1.I
InChIInChI=1S/C17H22F3N5O.HI/c1-16(2,3)14-24-13(25-26-14)10-23-15(21-4)22-9-11-6-5-7-12(8-11)17(18,19)20;/h5-8H,9-10H2,1-4H3,(H2,21,22,23);1H
InChIKeyALGABQNIYXFLOP-UHFFFAOYSA-N
XLogP3.87
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 53.87
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

1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine
CID 111621022
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111621384
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267730
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267725
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111987359
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111795052
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111621153
tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate
CID 111783667

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111621305) is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1noc(C(C)(C)C)n1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ALGABQNIYXFLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O.HI/c1-16(2,3)14-24-13(25-26-14)10-23-15(21-4)22-9-11-6-5-7-12(8-11)17(18,19)20;/h5-8H,9-10H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 497.30 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111621305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).