1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide

C13H18F3IN4O — CID 110031641

IUPAC1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/CCOc1ccc(C(F)(F)F)cn1)C1CC1.I
InChIInChI=1S/C13H17F3N4O.HI/c1-20(10-3-4-10)12(17)18-6-7-21-11-5-2-9(8-19-11)13(14,15)16;/h2,5,8,10H,3-4,6-7H2,1H3,(H2,17,18);1H
InChIKeyXWPDDWHFJGXOCS-UHFFFAOYSA-N
MW430.21 g/mol
LogP2.51
Rot. Bonds5

About 1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide

1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide (PubChem CID 110031641) has the molecular formula C13H18F3IN4O and a molecular weight of 430.21 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
PubChem CID110031641
Molecular FormulaC13H18F3IN4O
Molecular Weight430.21 g/mol
Exact Mass430.05
IUPAC Name1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
SMILESCN(/C(N)=N/CCOc1ccc(C(F)(F)F)cn1)C1CC1.I
InChIInChI=1S/C13H17F3N4O.HI/c1-20(10-3-4-10)12(17)18-6-7-21-11-5-2-9(8-19-11)13(14,15)16;/h2,5,8,10H,3-4,6-7H2,1H3,(H2,17,18);1H
InChIKeyXWPDDWHFJGXOCS-UHFFFAOYSA-N
XLogP2.51
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110031172
1-cyclopropyl-2-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-1-methylguanidine;hydroiodide
CID 110031647
1-cyclopropyl-1-methyl-2-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 110030405
1-cyclopropyl-1-methyl-2-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 110030120
5-(trifluoromethyl)-2-[3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]propoxy]pyridine
CID 57449137
3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine
CID 22175085
1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110029707
1-cyclopropyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 110030303
1-cyclopropyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 110030789
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111819421
1-cyclopropyl-1-methyl-2-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]guanidine
CID 110030930
1,2-dimethyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide
CID 86779149

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide (CID 110031641) is 1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide is CN(/C(N)=N/CCOc1ccc(C(F)(F)F)cn1)C1CC1.I.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide?
The InChIKey is XWPDDWHFJGXOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O.HI/c1-20(10-3-4-10)12(17)18-6-7-21-11-5-2-9(8-19-11)13(14,15)16;/h2,5,8,10H,3-4,6-7H2,1H3,(H2,17,18);1H.
What are the key properties of 1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide?
1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide has a molecular weight of 430.21 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110031641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).