1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C17H31IN4O3S — CID 111239392

IUPAC1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(S(=O)(=O)NC)c1.I
InChIInChI=1S/C17H30N4O3S.HI/c1-4-5-11-24-12-7-10-20-17(18-2)21-14-15-8-6-9-16(13-15)25(22,23)19-3;/h6,8-9,13,19H,4-5,7,10-12,14H2,1-3H3,(H2,18,20,21);1H
InChIKeyUBEWHVDTKGLUBU-UHFFFAOYSA-N
MW498.43 g/mol
LogP2.08
Rot. Bonds11

About 1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111239392) has the molecular formula C17H31IN4O3S and a molecular weight of 498.43 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111239392
Molecular FormulaC17H31IN4O3S
Molecular Weight498.43 g/mol
Exact Mass498.12
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1cccc(S(=O)(=O)NC)c1.I
InChIInChI=1S/C17H30N4O3S.HI/c1-4-5-11-24-12-7-10-20-17(18-2)21-14-15-8-6-9-16(13-15)25(22,23)19-3;/h6,8-9,13,19H,4-5,7,10-12,14H2,1-3H3,(H2,18,20,21);1H
InChIKeyUBEWHVDTKGLUBU-UHFFFAOYSA-N
XLogP2.08
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.43
LogP ≤ 52.08
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-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176582
1-[(3-bromophenyl)methyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111240143
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111691236
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075
1-(3-ethoxypropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111222569
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111238670
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111387267
1-(3-butoxypropyl)-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111238656
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111406253
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111247529
1-(3-butoxypropyl)-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111239098
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111354941

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111239392) is 1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCc1cccc(S(=O)(=O)NC)c1.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UBEWHVDTKGLUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S.HI/c1-4-5-11-24-12-7-10-20-17(18-2)21-14-15-8-6-9-16(13-15)25(22,23)19-3;/h6,8-9,13,19H,4-5,7,10-12,14H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 498.43 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111239392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).