2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide

C18H32FIN4O3S — CID 111982360

IUPAC2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)N(C)CCOc1ccccc1F.I
InChIInChI=1S/C18H31FN4O3S.HI/c1-5-20-18(21-12-15-27(24,25)23(6-2)7-3)22(4)13-14-26-17-11-9-8-10-16(17)19;/h8-11H,5-7,12-15H2,1-4H3,(H,20,21);1H
InChIKeyFDUUOEFIHFOQNA-UHFFFAOYSA-N
MW530.45 g/mol
LogP2.39
Rot. Bonds11

About 2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide

2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 111982360) has the molecular formula C18H32FIN4O3S and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
PubChem CID111982360
Molecular FormulaC18H32FIN4O3S
Molecular Weight530.45 g/mol
Exact Mass530.12
IUPAC Name2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N(CC)CC)N(C)CCOc1ccccc1F.I
InChIInChI=1S/C18H31FN4O3S.HI/c1-5-20-18(21-12-15-27(24,25)23(6-2)7-3)22(4)13-14-26-17-11-9-8-10-16(17)19;/h8-11H,5-7,12-15H2,1-4H3,(H,20,21);1H
InChIKeyFDUUOEFIHFOQNA-UHFFFAOYSA-N
XLogP2.39
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
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

N-[2-[[ethylamino-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide
CID 111419407
3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111520772
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808
1-[2-(2-fluorophenoxy)ethyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine
CID 111419341
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111273809
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-cyclobutyl-1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119153567
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111987932
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
CID 111419437
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide (CID 111982360) is 2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)N(CC)CC)N(C)CCOc1ccccc1F.I.
What is the InChIKey of 2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is FDUUOEFIHFOQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4O3S.HI/c1-5-20-18(21-12-15-27(24,25)23(6-2)7-3)22(4)13-14-26-17-11-9-8-10-16(17)19;/h8-11H,5-7,12-15H2,1-4H3,(H,20,21);1H.
What are the key properties of 2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide?
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 2.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111982360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).