1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

C17H28FN3O3S — CID 109445745

IUPAC1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C17H28FN3O3S/c1-4-24-10-6-5-9-20-17(19-2)21-12-15-11-16(18)8-7-14(15)13-25(3,22)23/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyJOGDXWXAJVYAOS-UHFFFAOYSA-N
MW373.49 g/mol
LogP1.85
Rot. Bonds10

About 1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 109445745) has the molecular formula C17H28FN3O3S and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
PubChem CID109445745
Molecular FormulaC17H28FN3O3S
Molecular Weight373.49 g/mol
Exact Mass373.18
IUPAC Name1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C17H28FN3O3S/c1-4-24-10-6-5-9-20-17(19-2)21-12-15-11-16(18)8-7-14(15)13-25(3,22)23/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyJOGDXWXAJVYAOS-UHFFFAOYSA-N
XLogP1.85
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (CID 109445745) is 1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is CCOCCCCN/C(=N\C)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is JOGDXWXAJVYAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O3S/c1-4-24-10-6-5-9-20-17(19-2)21-12-15-11-16(18)8-7-14(15)13-25(3,22)23/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 373.49 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109445745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).