1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

C15H28F3IN4 — CID 111836156

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C15H27F3N4.HI/c1-19-14(20-9-8-13-6-4-3-5-7-13)21-10-11-22(2)12-15(16,17)18;/h6H,3-5,7-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyZFINJGUSXBQXHO-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.15
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111836156) has the molecular formula C15H28F3IN4 and a molecular weight of 448.32 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111836156
Molecular FormulaC15H28F3IN4
Molecular Weight448.32 g/mol
Exact Mass448.13
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCCN(C)CC(F)(F)F.I
InChIInChI=1S/C15H27F3N4.HI/c1-19-14(20-9-8-13-6-4-3-5-7-13)21-10-11-22(2)12-15(16,17)18;/h6H,3-5,7-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyZFINJGUSXBQXHO-UHFFFAOYSA-N
XLogP3.15
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide with MolForge

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111208462
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119130799
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 119130796
1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111835244
1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111828765
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401609
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-pentylguanidine;hydroiodide
CID 111834770
N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111209182
1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111833888

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 111836156) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is C/N=C(/NCCC1=CCCCC1)NCCN(C)CC(F)(F)F.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is ZFINJGUSXBQXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4.HI/c1-19-14(20-9-8-13-6-4-3-5-7-13)21-10-11-22(2)12-15(16,17)18;/h6H,3-5,7-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 448.32 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111836156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).