1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine

C16H27N3O3S — CID 111966753

IUPAC1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCOc1ccccc1
InChIInChI=1S/C16H27N3O3S/c1-5-17-15(19-13-16(2,3)23(4,20)21)18-11-12-22-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3,(H2,17,18,19)
InChIKeyPIJPYOLCYLDMNT-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.44
Rot. Bonds8

About 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine

1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine (PubChem CID 111966753) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
PubChem CID111966753
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCOc1ccccc1
InChIInChI=1S/C16H27N3O3S/c1-5-17-15(19-13-16(2,3)23(4,20)21)18-11-12-22-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3,(H2,17,18,19)
InChIKeyPIJPYOLCYLDMNT-UHFFFAOYSA-N
XLogP1.44
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111605681
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111004833
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966965
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967659
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676
2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111006182
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
CID 111417447
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111006003
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenoxyethyl)guanidine
CID 111005993
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111006059
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111606212
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111006124

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine (CID 111966753) is 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine is CCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCOc1ccccc1.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine?
The InChIKey is PIJPYOLCYLDMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-5-17-15(19-13-16(2,3)23(4,20)21)18-11-12-22-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine?
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine has a molecular weight of 341.48 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111966753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).