1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C20H35IN4O2S — CID 109482517

IUPAC1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-16(8-9-17-6-4-3-5-7-17)24-20(22-2)23-15-14-18-10-12-19(13-11-18)27(21,25)26;/h10-13,16-17H,3-9,14-15H2,1-2H3,(H2,21,25,26)(H2,22,23,24);1H
InChIKeyRLEQQSKVMXJHOX-UHFFFAOYSA-N
MW522.50 g/mol
LogP3.41
Rot. Bonds8

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

1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109482517) has the molecular formula C20H35IN4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID109482517
Molecular FormulaC20H35IN4O2S
Molecular Weight522.50 g/mol
Exact Mass522.15
IUPAC Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-16(8-9-17-6-4-3-5-7-17)24-20(22-2)23-15-14-18-10-12-19(13-11-18)27(21,25)26;/h10-13,16-17H,3-9,14-15H2,1-2H3,(H2,21,25,26)(H2,22,23,24);1H
InChIKeyRLEQQSKVMXJHOX-UHFFFAOYSA-N
XLogP3.41
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 53.41
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'}

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Related Compounds

2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111558115
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868204
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109482521
2-methyl-1-(1-phenylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 110948985
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111609031
1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 109482667
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111970785
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111248775
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111623741
2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111614545
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111410952
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 109482517) is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NC(C)CCC1CCCCC1.I.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is RLEQQSKVMXJHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S.HI/c1-16(8-9-17-6-4-3-5-7-17)24-20(22-2)23-15-14-18-10-12-19(13-11-18)27(21,25)26;/h10-13,16-17H,3-9,14-15H2,1-2H3,(H2,21,25,26)(H2,22,23,24);1H.
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 3.41, 8 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-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109482517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).