1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide

C18H30F3IN4O3S — CID 109464655

IUPAC1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCCCNS(=O)(=O)CC)Oc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C18H29F3N4O3S.HI/c1-4-15(28-16-9-6-8-14(12-16)18(19,20)21)13-24-17(22-3)23-10-7-11-25-29(26,27)5-2;/h6,8-9,12,15,25H,4-5,7,10-11,13H2,1-3H3,(H2,22,23,24);1H
InChIKeyUYQFRCYDGDHPOP-UHFFFAOYSA-N
MW566.43 g/mol
LogP2.98
Rot. Bonds11

About 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide

1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide (PubChem CID 109464655) has the molecular formula C18H30F3IN4O3S and a molecular weight of 566.43 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
PubChem CID109464655
Molecular FormulaC18H30F3IN4O3S
Molecular Weight566.43 g/mol
Exact Mass566.10
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCCCNS(=O)(=O)CC)Oc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C18H29F3N4O3S.HI/c1-4-15(28-16-9-6-8-14(12-16)18(19,20)21)13-24-17(22-3)23-10-7-11-25-29(26,27)5-2;/h6,8-9,12,15,25H,4-5,7,10-11,13H2,1-3H3,(H2,22,23,24);1H
InChIKeyUYQFRCYDGDHPOP-UHFFFAOYSA-N
XLogP2.98
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.43
LogP ≤ 52.98
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464648
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464509
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464667
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464634
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464606
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359
N-[3-(ethylsulfonylamino)propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234153
1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680831

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide (CID 109464655) is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide is CCC(CN/C(=N/C)NCCCNS(=O)(=O)CC)Oc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?
The InChIKey is UYQFRCYDGDHPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4O3S.HI/c1-4-15(28-16-9-6-8-14(12-16)18(19,20)21)13-24-17(22-3)23-10-7-11-25-29(26,27)5-2;/h6,8-9,12,15,25H,4-5,7,10-11,13H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide has a molecular weight of 566.43 g/mol, XLogP of 2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide is sourced from PubChem (CID 109464655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).