3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine

C15H24FN3O2S — CID 111285941

IUPAC3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)CC)N(C)Cc1cccc(F)c1
InChIInChI=1S/C15H24FN3O2S/c1-4-17-15(18-9-10-22(20,21)5-2)19(3)12-13-7-6-8-14(16)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,17,18)
InChIKeyKHUNDKIGXNUAJM-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.66
Rot. Bonds7

About 3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine

3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine (PubChem CID 111285941) has the molecular formula C15H24FN3O2S and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
PubChem CID111285941
Molecular FormulaC15H24FN3O2S
Molecular Weight329.44 g/mol
Exact Mass329.16
IUPAC Name3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)CC)N(C)Cc1cccc(F)c1
InChIInChI=1S/C15H24FN3O2S/c1-4-17-15(18-9-10-22(20,21)5-2)19(3)12-13-7-6-8-14(16)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,17,18)
InChIKeyKHUNDKIGXNUAJM-UHFFFAOYSA-N
XLogP1.66
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
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-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
CID 111305705
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-sulfamoylethyl)guanidine
CID 111305923
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine
CID 111285057
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111286076
ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate
CID 111286057
3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285612
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine;hydroiodide
CID 111285056
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111286486
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285810
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307940
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307939

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine (CID 111285941) is 3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine is CCN/C(=N\CCS(=O)(=O)CC)N(C)Cc1cccc(F)c1.
What is the InChIKey of 3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The InChIKey is KHUNDKIGXNUAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O2S/c1-4-17-15(18-9-10-22(20,21)5-2)19(3)12-13-7-6-8-14(16)11-13/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,17,18).
What are the key properties of 3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine has a molecular weight of 329.44 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111285941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).