1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H26F3IN4O3S — CID 109474636

IUPAC1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NCCOC)c1)NCCC(F)(F)F.I
InChIInChI=1S/C16H25F3N4O3S.HI/c1-3-20-15(21-8-7-16(17,18)19)22-12-13-5-4-6-14(11-13)27(24,25)23-9-10-26-2;/h4-6,11,23H,3,7-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyIHRWZBCEEBXKPT-UHFFFAOYSA-N
MW538.37 g/mol
LogP2.24
Rot. Bonds10

About 1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474636) has the molecular formula C16H26F3IN4O3S and a molecular weight of 538.37 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474636
Molecular FormulaC16H26F3IN4O3S
Molecular Weight538.37 g/mol
Exact Mass538.07
IUPAC Name1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NCCOC)c1)NCCC(F)(F)F.I
InChIInChI=1S/C16H25F3N4O3S.HI/c1-3-20-15(21-8-7-16(17,18)19)22-12-13-5-4-6-14(11-13)27(24,25)23-9-10-26-2;/h4-6,11,23H,3,7-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyIHRWZBCEEBXKPT-UHFFFAOYSA-N
XLogP2.24
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.37
LogP ≤ 52.24
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

1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471706
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111829528
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474783
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111175931
2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111811705
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243966
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111229289
1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111811681
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473260
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111361563
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474490

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474636) is 1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)NCCOC)c1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is IHRWZBCEEBXKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O3S.HI/c1-3-20-15(21-8-7-16(17,18)19)22-12-13-5-4-6-14(11-13)27(24,25)23-9-10-26-2;/h4-6,11,23H,3,7-10,12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 538.37 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).