1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

C16H29IN4O3S — CID 111223318

IUPAC1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C)cc1.I
InChIInChI=1S/C16H28N4O3S.HI/c1-5-23-12-6-11-18-16(17-2)19-13-14-7-9-15(10-8-14)24(21,22)20(3)4;/h7-10H,5-6,11-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyXZVONOZNZQKKOY-UHFFFAOYSA-N
MW484.40 g/mol
LogP1.65
Rot. Bonds9

About 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 111223318) has the molecular formula C16H29IN4O3S and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID111223318
Molecular FormulaC16H29IN4O3S
Molecular Weight484.40 g/mol
Exact Mass484.10
IUPAC Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C)cc1.I
InChIInChI=1S/C16H28N4O3S.HI/c1-5-23-12-6-11-18-16(17-2)19-13-14-7-9-15(10-8-14)24(21,22)20(3)4;/h7-10H,5-6,11-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyXZVONOZNZQKKOY-UHFFFAOYSA-N
XLogP1.65
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 51.65
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'}

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Related Compounds

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402072
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973625
1-(3-ethoxypropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111222569
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691727
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945834
1-(3-ethoxypropyl)-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111224303
1-(4-ethoxybutyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111944058
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111150441
1-[3-(azepan-1-yl)propyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111324922
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134253
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311150
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (CID 111223318) is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C)cc1.I.
What is the InChIKey of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is XZVONOZNZQKKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S.HI/c1-5-23-12-6-11-18-16(17-2)19-13-14-7-9-15(10-8-14)24(21,22)20(3)4;/h7-10H,5-6,11-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 484.40 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111223318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).