3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H32IN3O2S — CID 111282996

IUPAC3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)N(C)Cc1ccc(CC)cc1.I
InChIInChI=1S/C22H31N3O2S.HI/c1-5-18-7-11-20(12-8-18)16-25(3)22(23-6-2)24-15-19-9-13-21(14-10-19)17-28(4,26)27;/h7-14H,5-6,15-17H2,1-4H3,(H,23,24);1H
InChIKeyJQHYAACYAVHLIK-UHFFFAOYSA-N
MW529.49 g/mol
LogP4.01
Rot. Bonds8

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

3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111282996) has the molecular formula C22H32IN3O2S and a molecular weight of 529.49 g/mol. Its IUPAC name is 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111282996
Molecular FormulaC22H32IN3O2S
Molecular Weight529.49 g/mol
Exact Mass529.13
IUPAC Name3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)N(C)Cc1ccc(CC)cc1.I
InChIInChI=1S/C22H31N3O2S.HI/c1-5-18-7-11-20(12-8-18)16-25(3)22(23-6-2)24-15-19-9-13-21(14-10-19)17-28(4,26)27;/h7-14H,5-6,15-17H2,1-4H3,(H,23,24);1H
InChIKeyJQHYAACYAVHLIK-UHFFFAOYSA-N
XLogP4.01
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
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

4-[[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111282946
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111289025
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111274738
3-ethyl-1-[(4-ethylphenyl)methyl]-2-[2-(ethylsulfonylamino)ethyl]-1-methylguanidine;hydroiodide
CID 111283152
2-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111283428
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271984
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286596
4-[[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111289196
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111283136
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111282996) is 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)N(C)Cc1ccc(CC)cc1.I.
What is the InChIKey of 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JQHYAACYAVHLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S.HI/c1-5-18-7-11-20(12-8-18)16-25(3)22(23-6-2)24-15-19-9-13-21(14-10-19)17-28(4,26)27;/h7-14H,5-6,15-17H2,1-4H3,(H,23,24);1H.
What are the key properties of 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-ethylphenyl)methyl]-1-methyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111282996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).