1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C18H29F3IN3O3S — CID 111634791

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C18H28F3N3O3S.HI/c1-5-22-16(24-13-17(2,3)10-11-28(4,25)26)23-12-14-8-6-7-9-15(14)27-18(19,20)21;/h6-9H,5,10-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyVUAZDNICWGJNMG-UHFFFAOYSA-N
MW551.41 g/mol
LogP3.72
Rot. Bonds9

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111634791) has the molecular formula C18H29F3IN3O3S and a molecular weight of 551.41 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111634791
Molecular FormulaC18H29F3IN3O3S
Molecular Weight551.41 g/mol
Exact Mass551.09
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C18H28F3N3O3S.HI/c1-5-22-16(24-13-17(2,3)10-11-28(4,25)26)23-12-14-8-6-7-9-15(14)27-18(19,20)21;/h6-9H,5,10-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyVUAZDNICWGJNMG-UHFFFAOYSA-N
XLogP3.72
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848042
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 109419316
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111634798
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111635005
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111634911
3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111848218
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848501
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111634870
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848366
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
1-ethyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782578

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111634791) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC(C)(C)CCS(C)(=O)=O.I.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VUAZDNICWGJNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O3S.HI/c1-5-22-16(24-13-17(2,3)10-11-28(4,25)26)23-12-14-8-6-7-9-15(14)27-18(19,20)21;/h6-9H,5,10-13H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 551.41 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111634791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).