1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H37IN4O2S — CID 109482521

IUPAC1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C21H36N4O2S.HI/c1-17(9-10-18-7-5-4-6-8-18)25-21(22-2)24-15-19-11-13-20(14-12-19)16-28(26,27)23-3;/h11-14,17-18,23H,4-10,15-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyOAQGDDDMIKRERO-UHFFFAOYSA-N
MW536.52 g/mol
LogP3.77
Rot. Bonds9

About 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109482521) has the molecular formula C21H37IN4O2S and a molecular weight of 536.52 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109482521
Molecular FormulaC21H37IN4O2S
Molecular Weight536.52 g/mol
Exact Mass536.17
IUPAC Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C21H36N4O2S.HI/c1-17(9-10-18-7-5-4-6-8-18)25-21(22-2)24-15-19-11-13-20(14-12-19)16-28(26,27)23-3;/h11-14,17-18,23H,4-10,15-16H2,1-3H3,(H2,22,24,25);1H
InChIKeyOAQGDDDMIKRERO-UHFFFAOYSA-N
XLogP3.77
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111558028
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 109482517
4-cyclohexyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]butanamide
CID 24560673
2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111178432
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine
CID 110949090
1-(4-cyclohexylbutan-2-yl)-2,3-dimethylguanidine;hydroiodide
CID 109482303
N-[5-[[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenyl]acetamide
CID 109482677
1-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000644
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127340
N-[2-[[N-(4-cyclohexylbutan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109482636
1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 109482667

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109482521) is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)NC(C)CCC1CCCCC1.I.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OAQGDDDMIKRERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S.HI/c1-17(9-10-18-7-5-4-6-8-18)25-21(22-2)24-15-19-11-13-20(14-12-19)16-28(26,27)23-3;/h11-14,17-18,23H,4-10,15-16H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 536.52 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109482521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).