1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C19H33IN4O4S — CID 111223182

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1.I
InChIInChI=1S/C19H32N4O4S.HI/c1-3-26-12-5-11-21-19(20-2)22-14-16-7-9-18(10-8-16)28(24,25)23-15-17-6-4-13-27-17;/h7-10,17,23H,3-6,11-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyMXQWWOHISZXZTB-UHFFFAOYSA-N
MW540.47 g/mol
LogP1.85
Rot. Bonds11

About 1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111223182) has the molecular formula C19H33IN4O4S and a molecular weight of 540.47 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111223182
Molecular FormulaC19H33IN4O4S
Molecular Weight540.47 g/mol
Exact Mass540.13
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1.I
InChIInChI=1S/C19H32N4O4S.HI/c1-3-26-12-5-11-21-19(20-2)22-14-16-7-9-18(10-8-16)28(24,25)23-15-17-6-4-13-27-17;/h7-10,17,23H,3-6,11-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyMXQWWOHISZXZTB-UHFFFAOYSA-N
XLogP1.85
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111946731
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111846542
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111605330
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111208826
1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 110965313
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111898278
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111962082
1-(3-ethoxypropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111222569
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111265531
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111261527
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 109428389

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111223182) is 1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCOCCCN/C(=N\C)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MXQWWOHISZXZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S.HI/c1-3-26-12-5-11-21-19(20-2)22-14-16-7-9-18(10-8-16)28(24,25)23-15-17-6-4-13-27-17;/h7-10,17,23H,3-6,11-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 540.47 g/mol, XLogP of 1.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111223182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).