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

C15H18F3IN4O — CID 119140939

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1noc(C)c1CN/C(N)=N/Cc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C15H17F3N4O.HI/c1-9-13(10(2)23-22-9)8-21-14(19)20-7-11-4-3-5-12(6-11)15(16,17)18;/h3-6H,7-8H2,1-2H3,(H3,19,20,21);1H
InChIKeyHNKYBQMNCAKCIU-UHFFFAOYSA-N
MW454.23 g/mol
LogP3.53
Rot. Bonds4

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

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 119140939) has the molecular formula C15H18F3IN4O and a molecular weight of 454.23 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID119140939
Molecular FormulaC15H18F3IN4O
Molecular Weight454.23 g/mol
Exact Mass454.05
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCc1noc(C)c1CN/C(N)=N/Cc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C15H17F3N4O.HI/c1-9-13(10(2)23-22-9)8-21-14(19)20-7-11-4-3-5-12(6-11)15(16,17)18;/h3-6H,7-8H2,1-2H3,(H3,19,20,21);1H
InChIKeyHNKYBQMNCAKCIU-UHFFFAOYSA-N
XLogP3.53
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.23
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120603215
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 122097565
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726
1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120580620
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
(2R)-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 129480409
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 119141002
1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 122099445
3,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2-oxazole-4-sulfonamide
CID 3863030
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111975400

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 119140939) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is Cc1noc(C)c1CN/C(N)=N/Cc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HNKYBQMNCAKCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O.HI/c1-9-13(10(2)23-22-9)8-21-14(19)20-7-11-4-3-5-12(6-11)15(16,17)18;/h3-6H,7-8H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 454.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119140939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).