2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H35IN4O2S — CID 111558028

IUPAC2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCCC(C)C1)NCc1ccc(CS(=O)(=O)NC)cc1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-16-5-4-6-17(13-16)11-12-23-20(21-2)24-14-18-7-9-19(10-8-18)15-27(25,26)22-3;/h7-10,16-17,22H,4-6,11-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyDLSMPNCEFSEMLO-UHFFFAOYSA-N
MW522.50 g/mol
LogP3.24
Rot. Bonds8

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

2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111558028) has the molecular formula C20H35IN4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111558028
Molecular FormulaC20H35IN4O2S
Molecular Weight522.50 g/mol
Exact Mass522.15
IUPAC Name2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCC1CCCC(C)C1)NCc1ccc(CS(=O)(=O)NC)cc1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-16-5-4-6-17(13-16)11-12-23-20(21-2)24-14-18-7-9-19(10-8-18)15-27(25,26)22-3;/h7-10,16-17,22H,4-6,11-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyDLSMPNCEFSEMLO-UHFFFAOYSA-N
XLogP3.24
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 53.24
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

1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109482521
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111558115
1-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648
2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111558133
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109438345
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111985509
2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111178432
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111583819
4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 86778582
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111782852
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110913551
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111558028) is 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCC1CCCC(C)C1)NCc1ccc(CS(=O)(=O)NC)cc1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DLSMPNCEFSEMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S.HI/c1-16-5-4-6-17(13-16)11-12-23-20(21-2)24-14-18-7-9-19(10-8-18)15-27(25,26)22-3;/h7-10,16-17,22H,4-6,11-15H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111558028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).