2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C15H23F3IN3O3S — CID 111520930

IUPAC2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C15H22F3N3O3S.HI/c1-19-14(20-7-8-24-9-10-25(2,22)23)21-11-12-3-5-13(6-4-12)15(16,17)18;/h3-6H,7-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyLFFZVAXQQORTSZ-UHFFFAOYSA-N
MW509.33 g/mol
LogP2.05
Rot. Bonds8

About 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111520930) has the molecular formula C15H23F3IN3O3S and a molecular weight of 509.33 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111520930
Molecular FormulaC15H23F3IN3O3S
Molecular Weight509.33 g/mol
Exact Mass509.05
IUPAC Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C15H22F3N3O3S.HI/c1-19-14(20-7-8-24-9-10-25(2,22)23)21-11-12-3-5-13(6-4-12)15(16,17)18;/h3-6H,7-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyLFFZVAXQQORTSZ-UHFFFAOYSA-N
XLogP2.05
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111635036
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420374
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111671267
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111401024
methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111420582
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420592
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 109403499
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111832505
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419987

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111520930) is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCOCCS(C)(=O)=O)NCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LFFZVAXQQORTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3S.HI/c1-19-14(20-7-8-24-9-10-25(2,22)23)21-11-12-3-5-13(6-4-12)15(16,17)18;/h3-6H,7-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 509.33 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111520930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).