1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine

C17H29N3O2S — CID 111649682

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)CC)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C17H29N3O2S/c1-5-18-17(20-9-10-23(21,22)6-2)19-8-7-16-12-14(3)11-15(4)13-16/h11-13H,5-10H2,1-4H3,(H2,18,19,20)
InChIKeyGLNWYCXJQSNEBG-UHFFFAOYSA-N
MW339.51 g/mol
LogP1.84
Rot. Bonds8

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine (PubChem CID 111649682) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
PubChem CID111649682
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)CC)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C17H29N3O2S/c1-5-18-17(20-9-10-23(21,22)6-2)19-8-7-16-12-14(3)11-15(4)13-16/h11-13H,5-10H2,1-4H3,(H2,18,19,20)
InChIKeyGLNWYCXJQSNEBG-UHFFFAOYSA-N
XLogP1.84
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 51.84
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

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111649028
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
3-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide
CID 111648716
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-methylguanidine
CID 111648670
2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111648720
N-[4-[2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111649352
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111649140
3-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111649324
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111983648
N-cyclopropyl-4-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 111649683
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111649353

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine (CID 111649682) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine is CCN/C(=N\CCS(=O)(=O)CC)NCCc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine?
The InChIKey is GLNWYCXJQSNEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-5-18-17(20-9-10-23(21,22)6-2)19-8-7-16-12-14(3)11-15(4)13-16/h11-13H,5-10H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine?
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine has a molecular weight of 339.51 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine is sourced from PubChem (CID 111649682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).