2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide

C20H29IN4O2S — CID 111356789

IUPAC2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCNS(C)(=O)=O.I
InChIInChI=1S/C20H28N4O2S.HI/c1-3-21-20(22-14-15-24-27(2,25)26)23-16-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19,24H,3,14-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyXFNIGQVVQZHZOW-UHFFFAOYSA-N
MW516.45 g/mol
LogP2.54
Rot. Bonds9

About 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide

2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide (PubChem CID 111356789) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
PubChem CID111356789
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC Name2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCNS(C)(=O)=O.I
InChIInChI=1S/C20H28N4O2S.HI/c1-3-21-20(22-14-15-24-27(2,25)26)23-16-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19,24H,3,14-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyXFNIGQVVQZHZOW-UHFFFAOYSA-N
XLogP2.54
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-ethyl-2-(3-hydroxy-3-phenylpropyl)-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111665389
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677157
2-(2,2-diphenylethyl)-1,3-diethylguanidine
CID 110924816
1-(3,3-diphenylpropyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111233665
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948730
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111664909
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111233604
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111356985
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 109408014
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 109475254
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557554

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide (CID 111356789) is 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)c1ccccc1)NCCNS(C)(=O)=O.I.
What is the InChIKey of 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The InChIKey is XFNIGQVVQZHZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-3-21-20(22-14-15-24-27(2,25)26)23-16-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19,24H,3,14-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diphenylethyl)-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111356789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).