1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C20H35IN4O2S — CID 111608739

IUPAC1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCCCC1CCCC1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-3-22-20(23-15-7-6-10-17-8-4-5-9-17)24-16-18-11-13-19(14-12-18)27(25,26)21-2;/h11-14,17,21H,3-10,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyCERAOLDKMXKYER-UHFFFAOYSA-N
MW522.50 g/mol
LogP3.63
Rot. Bonds10

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

1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111608739) has the molecular formula C20H35IN4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is 1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111608739
Molecular FormulaC20H35IN4O2S
Molecular Weight522.50 g/mol
Exact Mass522.15
IUPAC Name1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCCCC1CCCC1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-3-22-20(23-15-7-6-10-17-8-4-5-9-17)24-16-18-11-13-19(14-12-18)27(25,26)21-2;/h11-14,17,21H,3-10,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyCERAOLDKMXKYER-UHFFFAOYSA-N
XLogP3.63
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-cyclohexylpropyl)-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111947471
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
1-cyclopentyl-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110991780
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942960
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111609031
N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111946668
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111189635
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229221
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
1-ethyl-3-(2-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111608739) is 1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCCCC1CCCC1.I.
What is the InChIKey of 1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CERAOLDKMXKYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S.HI/c1-3-22-20(23-15-7-6-10-17-8-4-5-9-17)24-16-18-11-13-19(14-12-18)27(25,26)21-2;/h11-14,17,21H,3-10,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 3.63, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111608739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).