2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

C15H32F3IN4 — CID 111204053

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)CC(F)(F)F)NC(C)CCC(C)C.I
InChIInChI=1S/C15H31F3N4.HI/c1-12(2)7-8-13(3)21-14(19-4)20-9-6-10-22(5)11-15(16,17)18;/h12-13H,6-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyHXLKZWTXSCTGTQ-UHFFFAOYSA-N
MW452.35 g/mol
LogP3.48
Rot. Bonds9

About 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111204053) has the molecular formula C15H32F3IN4 and a molecular weight of 452.35 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID111204053
Molecular FormulaC15H32F3IN4
Molecular Weight452.35 g/mol
Exact Mass452.16
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)CC(F)(F)F)NC(C)CCC(C)C.I
InChIInChI=1S/C15H31F3N4.HI/c1-12(2)7-8-13(3)21-14(19-4)20-9-6-10-22(5)11-15(16,17)18;/h12-13H,6-11H2,1-5H3,(H2,19,20,21);1H
InChIKeyHXLKZWTXSCTGTQ-UHFFFAOYSA-N
XLogP3.48
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N'-methyl-N-(2-propylcyclopropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376058
N-(3-cyclopropylpropyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376074
N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377578
N'-methyl-N-(4-methylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377579
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109468694
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109470635
2-Methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471112
2-Methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471113
1-Ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471448
2-Methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471588
2-Methyl-1-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471589
1-[2-(Dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111204053) is 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is C/N=C(/NCCCN(C)CC(F)(F)F)NC(C)CCC(C)C.I.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is HXLKZWTXSCTGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31F3N4.HI/c1-12(2)7-8-13(3)21-14(19-4)20-9-6-10-22(5)11-15(16,17)18;/h12-13H,6-11H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 452.35 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111204053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).