1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C23H35IN4O2S — CID 109464953

IUPAC1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCc2ccc(CS(=O)(=O)NC)cc2)cc1.I
InChIInChI=1S/C23H34N4O2S.HI/c1-6-18-11-13-21(14-12-18)23(2,3)17-27-22(24-4)26-15-19-7-9-20(10-8-19)16-30(28,29)25-5;/h7-14,25H,6,15-17H2,1-5H3,(H2,24,26,27);1H
InChIKeyZHSDPKZLVQUGBA-UHFFFAOYSA-N
MW558.53 g/mol
LogP3.56
Rot. Bonds9

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

1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109464953) has the molecular formula C23H35IN4O2S and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109464953
Molecular FormulaC23H35IN4O2S
Molecular Weight558.53 g/mol
Exact Mass558.15
IUPAC Name1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCc2ccc(CS(=O)(=O)NC)cc2)cc1.I
InChIInChI=1S/C23H34N4O2S.HI/c1-6-18-11-13-21(14-12-18)23(2,3)17-27-22(24-4)26-15-19-7-9-20(10-8-19)16-30(28,29)25-5;/h7-14,25H,6,15-17H2,1-5H3,(H2,24,26,27);1H
InChIKeyZHSDPKZLVQUGBA-UHFFFAOYSA-N
XLogP3.56
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 53.56
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-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109464894
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109464975
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109464831
1-benzyl-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110953648
1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
CID 109465078
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111625169
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111625170
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110913551
2-methyl-1-(2-methylpropyl)-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111178432
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109464758
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 109464778
3-[[N-[2-(4-ethylphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109465150

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109464953) is 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCc1ccc(C(C)(C)CN/C(=N/C)NCc2ccc(CS(=O)(=O)NC)cc2)cc1.I.
What is the InChIKey of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ZHSDPKZLVQUGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S.HI/c1-6-18-11-13-21(14-12-18)23(2,3)17-27-22(24-4)26-15-19-7-9-20(10-8-19)16-30(28,29)25-5;/h7-14,25H,6,15-17H2,1-5H3,(H2,24,26,27);1H.
What are the key properties of 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 558.53 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109464953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).