2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine

C19H33N3O2S — CID 111634969

IUPAC2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCCc1ccccc1
InChIInChI=1S/C19H33N3O2S/c1-5-20-18(21-14-9-12-17-10-7-6-8-11-17)22-16-19(2,3)13-15-25(4,23)24/h6-8,10-11H,5,9,12-16H2,1-4H3,(H2,20,21,22)
InChIKeyWGRLFMQANYMBHG-UHFFFAOYSA-N
MW367.56 g/mol
LogP2.64
Rot. Bonds10

About 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine (PubChem CID 111634969) has the molecular formula C19H33N3O2S and a molecular weight of 367.56 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
PubChem CID111634969
Molecular FormulaC19H33N3O2S
Molecular Weight367.56 g/mol
Exact Mass367.23
IUPAC Name2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCCc1ccccc1
InChIInChI=1S/C19H33N3O2S/c1-5-20-18(21-14-9-12-17-10-7-6-8-11-17)22-16-19(2,3)13-15-25(4,23)24/h6-8,10-11H,5,9,12-16H2,1-4H3,(H2,20,21,22)
InChIKeyWGRLFMQANYMBHG-UHFFFAOYSA-N
XLogP2.64
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 52.64
H-Bond Donors ≤ 52
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'}

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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-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111772739
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111635182
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-propylguanidine;hydroiodide
CID 111634795
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine
CID 109409369
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine
CID 111199310
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111198916
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111987351
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111635100
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 109420424
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109465001
1-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethylguanidine;hydroiodide
CID 111634906

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine?
The IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine (CID 111634969) is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCCc1ccccc1.
What is the InChIKey of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine?
The InChIKey is WGRLFMQANYMBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2S/c1-5-20-18(21-14-9-12-17-10-7-6-8-11-17)22-16-19(2,3)13-15-25(4,23)24/h6-8,10-11H,5,9,12-16H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine?
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(3-phenylpropyl)guanidine has a molecular weight of 367.56 g/mol, XLogP of 2.64, 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-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111634969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).