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

C15H25ClIN3O3S — CID 111511612

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C15H24ClN3O3S.HI/c1-3-17-15(18-7-8-22-9-10-23(2,20)21)19-12-13-5-4-6-14(16)11-13;/h4-6,11H,3,7-10,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyKFGDWYVHWBJXTO-UHFFFAOYSA-N
MW489.81 g/mol
LogP2.07
Rot. Bonds9

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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111511612) has the molecular formula C15H25ClIN3O3S and a molecular weight of 489.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111511612
Molecular FormulaC15H25ClIN3O3S
Molecular Weight489.81 g/mol
Exact Mass489.03
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C15H24ClN3O3S.HI/c1-3-17-15(18-7-8-22-9-10-23(2,20)21)19-12-13-5-4-6-14(16)11-13;/h4-6,11H,3,7-10,12H2,1-2H3,(H2,17,18,19);1H
InChIKeyKFGDWYVHWBJXTO-UHFFFAOYSA-N
XLogP2.07
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.81
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111176690
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513279
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111176396
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111516941
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111512679
1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111176667
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983178
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578483
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111671372
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899698
2-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide
CID 111177130

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111511612) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCCOCCS(C)(=O)=O.I.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is KFGDWYVHWBJXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O3S.HI/c1-3-17-15(18-7-8-22-9-10-23(2,20)21)19-12-13-5-4-6-14(16)11-13;/h4-6,11H,3,7-10,12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 489.81 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111511612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).