2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C18H23ClIN3O2S — CID 111176829

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H22ClN3O2S.HI/c1-3-20-18(22-13-15-5-4-6-16(19)11-15)21-12-14-7-9-17(10-8-14)25(2,23)24;/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyYCTUVBCQJPDWHF-UHFFFAOYSA-N
MW507.83 g/mol
LogP3.62
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111176829) has the molecular formula C18H23ClIN3O2S and a molecular weight of 507.83 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111176829
Molecular FormulaC18H23ClIN3O2S
Molecular Weight507.83 g/mol
Exact Mass507.02
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H22ClN3O2S.HI/c1-3-20-18(22-13-15-5-4-6-16(19)11-15)21-12-14-7-9-17(10-8-14)25(2,23)24;/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyYCTUVBCQJPDWHF-UHFFFAOYSA-N
XLogP3.62
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.83
LogP ≤ 53.62
H-Bond Donors ≤ 52
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-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111176022
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111176640
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111175928
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111175931
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111197596
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111130923
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111876629
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111176396
1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111176667
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111175853

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111176829) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YCTUVBCQJPDWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S.HI/c1-3-20-18(22-13-15-5-4-6-16(19)11-15)21-12-14-7-9-17(10-8-14)25(2,23)24;/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 507.83 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111176829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).