2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C20H35IN4O2S — CID 111609031

IUPAC2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCC1CCCC1)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-2-22-20(23-15-6-5-9-17-7-3-4-8-17)24-16-14-18-10-12-19(13-11-18)27(21,25)26;/h10-13,17H,2-9,14-16H2,1H3,(H2,21,25,26)(H2,22,23,24);1H
InChIKeyJEHIHOMMNYXVJJ-UHFFFAOYSA-N
MW522.50 g/mol
LogP3.41
Rot. Bonds10

About 2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111609031) has the molecular formula C20H35IN4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is 2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111609031
Molecular FormulaC20H35IN4O2S
Molecular Weight522.50 g/mol
Exact Mass522.15
IUPAC Name2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCC1CCCC1)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C20H34N4O2S.HI/c1-2-22-20(23-15-6-5-9-17-7-3-4-8-17)24-16-14-18-10-12-19(13-11-18)27(21,25)26;/h10-13,17H,2-9,14-16H2,1H3,(H2,21,25,26)(H2,22,23,24);1H
InChIKeyJEHIHOMMNYXVJJ-UHFFFAOYSA-N
XLogP3.41
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
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': '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-ethyl-2-pentyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111129152
1-(3-cyclohexylpropyl)-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111947471
1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111628813
2-(cyclopropylmethyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868408
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111692469
2-(4-cyclopentylbutyl)-1,3-diethylguanidine
CID 111465882
1-(4-cyclopentylbutyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111608739
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111608816
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 109482517
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348765
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111280831

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111609031) is 2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCCC1CCCC1)NCCc1ccc(S(N)(=O)=O)cc1.I.
What is the InChIKey of 2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is JEHIHOMMNYXVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S.HI/c1-2-22-20(23-15-6-5-9-17-7-3-4-8-17)24-16-14-18-10-12-19(13-11-18)27(21,25)26;/h10-13,17H,2-9,14-16H2,1H3,(H2,21,25,26)(H2,22,23,24);1H.
What are the key properties of 2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopentylbutyl)-1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111609031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).