2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C20H36IN3O2S — CID 111772739

IUPAC2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H35N3O2S.HI/c1-6-21-19(22-16-20(3,4)14-15-26(5,24)25)23-17(2)12-13-18-10-8-7-9-11-18;/h7-11,17H,6,12-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyPSZRQMWTKGSYNC-UHFFFAOYSA-N
MW509.50 g/mol
LogP3.64
Rot. Bonds10

About 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111772739) has the molecular formula C20H36IN3O2S and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111772739
Molecular FormulaC20H36IN3O2S
Molecular Weight509.50 g/mol
Exact Mass509.16
IUPAC Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H35N3O2S.HI/c1-6-21-19(22-16-20(3,4)14-15-26(5,24)25)23-17(2)12-13-18-10-8-7-9-11-18;/h7-11,17H,6,12-16H2,1-5H3,(H2,21,22,23);1H
InChIKeyPSZRQMWTKGSYNC-UHFFFAOYSA-N
XLogP3.64
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 53.64
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-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111772740
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111773362
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111634969
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111789846
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111987351
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409369
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111761605
N-tert-butyl-2-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]acetamide;hydroiodide
CID 111171748
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111635182
1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111171672
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111635100

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111772739) is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is PSZRQMWTKGSYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2S.HI/c1-6-21-19(22-16-20(3,4)14-15-26(5,24)25)23-17(2)12-13-18-10-8-7-9-11-18;/h7-11,17H,6,12-16H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 509.50 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111772739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).