2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

C21H30IN3O2S — CID 111233604

IUPAC2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(c1ccccc1)c1ccccc1)NCCS(C)(=O)=O.I
InChIInChI=1S/C21H29N3O2S.HI/c1-3-22-21(24-16-17-27(2,25)26)23-15-14-20(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4-13,20H,3,14-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyWICUACZOCUEWSF-UHFFFAOYSA-N
MW515.46 g/mol
LogP3.43
Rot. Bonds9

About 2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide

2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111233604) has the molecular formula C21H30IN3O2S and a molecular weight of 515.46 g/mol. Its IUPAC name is 2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
PubChem CID111233604
Molecular FormulaC21H30IN3O2S
Molecular Weight515.46 g/mol
Exact Mass515.11
IUPAC Name2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(c1ccccc1)c1ccccc1)NCCS(C)(=O)=O.I
InChIInChI=1S/C21H29N3O2S.HI/c1-3-22-21(24-16-17-27(2,25)26)23-15-14-20(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4-13,20H,3,14-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyWICUACZOCUEWSF-UHFFFAOYSA-N
XLogP3.43
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 53.43
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-(3,3-diphenylpropyl)-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111233859
1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111665389
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 109408014
1-(3,3-diphenylpropyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111233665
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111664909
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111356789
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665241
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-(3,3-diphenylpropyl)-3-ethylguanidine;hydroiodide
CID 111829178
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111719881
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide (CID 111233604) is 2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CCC(c1ccccc1)c1ccccc1)NCCS(C)(=O)=O.I.
What is the InChIKey of 2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is WICUACZOCUEWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S.HI/c1-3-22-21(24-16-17-27(2,25)26)23-15-14-20(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h4-13,20H,3,14-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide?
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 515.46 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111233604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).