1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine

C17H29N3O2S — CID 111171873

IUPAC1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)CC)NC(C)CCc1ccccc1
InChIInChI=1S/C17H29N3O2S/c1-4-18-17(19-13-14-23(21,22)5-2)20-15(3)11-12-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3,(H2,18,19,20)
InChIKeyWZIZQPVHHOMXPX-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.00
Rot. Bonds9

About 1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine

1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111171873) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111171873
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)CC)NC(C)CCc1ccccc1
InChIInChI=1S/C17H29N3O2S/c1-4-18-17(19-13-14-23(21,22)5-2)20-15(3)11-12-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3,(H2,18,19,20)
InChIKeyWZIZQPVHHOMXPX-UHFFFAOYSA-N
XLogP2.00
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.00
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'}

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Related Compounds

2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111761605
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172555
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172208
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-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172620
2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195417
1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111172137
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204507
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172842
1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111171672
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine (CID 111171873) is 1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine is CCN/C(=N\CCS(=O)(=O)CC)NC(C)CCc1ccccc1.
What is the InChIKey of 1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is WZIZQPVHHOMXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-4-18-17(19-13-14-23(21,22)5-2)20-15(3)11-12-16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine?
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 339.51 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111171873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).