1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine

C11H25N3O3S — CID 111222081

IUPAC1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCS(=O)(=O)CC
InChIInChI=1S/C11H25N3O3S/c1-4-17-9-6-7-13-11(12-3)14-8-10-18(15,16)5-2/h4-10H2,1-3H3,(H2,12,13,14)
InChIKeyCLPYYFZSVXBKSS-UHFFFAOYSA-N
MW279.41 g/mol
LogP0.01
Rot. Bonds9

About 1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine

1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine (PubChem CID 111222081) has the molecular formula C11H25N3O3S and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine
PubChem CID111222081
Molecular FormulaC11H25N3O3S
Molecular Weight279.41 g/mol
Exact Mass279.16
IUPAC Name1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine
SMILESCCOCCCN/C(=N\C)NCCS(=O)(=O)CC
InChIInChI=1S/C11H25N3O3S/c1-4-17-9-6-7-13-11(12-3)14-8-10-18(15,16)5-2/h4-10H2,1-3H3,(H2,12,13,14)
InChIKeyCLPYYFZSVXBKSS-UHFFFAOYSA-N
XLogP0.01
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 50.01
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-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-(2-ethoxyethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111896585
1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111946189
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
CID 111578162
1-[2-(benzylsulfamoyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224583
1-(2-ethylsulfonylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111225532
1-(3-ethoxypropyl)-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111769721

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine (CID 111222081) is 1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine is CCOCCCN/C(=N\C)NCCS(=O)(=O)CC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine?
The InChIKey is CLPYYFZSVXBKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O3S/c1-4-17-9-6-7-13-11(12-3)14-8-10-18(15,16)5-2/h4-10H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine?
1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine has a molecular weight of 279.41 g/mol, XLogP of 0.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine is sourced from PubChem (CID 111222081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).