2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C16H26F3IN4O — CID 111943202

IUPAC2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCc1cccnc1OCC(F)(F)F.I
InChIInChI=1S/C16H25F3N4O.HI/c1-12(2)6-4-9-22-15(20-3)23-10-13-7-5-8-21-14(13)24-11-16(17,18)19;/h5,7-8,12H,4,6,9-11H2,1-3H3,(H2,20,22,23);1H
InChIKeyFDXSWHOYLVJYOJ-UHFFFAOYSA-N
MW474.31 g/mol
LogP3.74
Rot. Bonds8

About 2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111943202) has the molecular formula C16H26F3IN4O and a molecular weight of 474.31 g/mol. Its IUPAC name is 2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111943202
Molecular FormulaC16H26F3IN4O
Molecular Weight474.31 g/mol
Exact Mass474.11
IUPAC Name2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCc1cccnc1OCC(F)(F)F.I
InChIInChI=1S/C16H25F3N4O.HI/c1-12(2)6-4-9-22-15(20-3)23-10-13-7-5-8-21-14(13)24-11-16(17,18)19;/h5,7-8,12H,4,6,9-11H2,1-3H3,(H2,20,22,23);1H
InChIKeyFDXSWHOYLVJYOJ-UHFFFAOYSA-N
XLogP3.74
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 53.74
H-Bond Donors ≤ 52
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

1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943555
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110973223
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111405778
2-methyl-1-(2-phenylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111135040
1-(2-ethylbutyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111890450
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111903843
2-methyl-1-[(4-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111245298
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111653173
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111867448
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110997657
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111897404
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111851431

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111943202) is 2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCC(C)C)NCc1cccnc1OCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is FDXSWHOYLVJYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O.HI/c1-12(2)6-4-9-22-15(20-3)23-10-13-7-5-8-21-14(13)24-11-16(17,18)19;/h5,7-8,12H,4,6,9-11H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 474.31 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111943202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).