2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C18H24IN3O2S — CID 111045119

IUPAC2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-21(2)18(19-13-15-7-5-4-6-8-15)20-14-16-9-11-17(12-10-16)24(3,22)23;/h4-12H,13-14H2,1-3H3,(H,19,20);1H
InChIKeyXMLQKFDXQXPSFG-UHFFFAOYSA-N
MW473.38 g/mol
LogP2.92
Rot. Bonds5

About 2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111045119) has the molecular formula C18H24IN3O2S and a molecular weight of 473.38 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111045119
Molecular FormulaC18H24IN3O2S
Molecular Weight473.38 g/mol
Exact Mass473.06
IUPAC Name2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-21(2)18(19-13-15-7-5-4-6-8-15)20-14-16-9-11-17(12-10-16)24(3,22)23;/h4-12H,13-14H2,1-3H3,(H,19,20);1H
InChIKeyXMLQKFDXQXPSFG-UHFFFAOYSA-N
XLogP2.92
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 52.92
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

3-benzyl-2-[[3-(methanesulfonamido)phenyl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 119118038
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 111048456
2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
CID 111052373
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024333
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
CID 111085375
3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099
N-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 111040414

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111045119) is 2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XMLQKFDXQXPSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.HI/c1-21(2)18(19-13-15-7-5-4-6-8-15)20-14-16-9-11-17(12-10-16)24(3,22)23;/h4-12H,13-14H2,1-3H3,(H,19,20);1H.
What are the key properties of 2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111045119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).