1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine

C16H26FN3O2S — CID 111967659

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCc1ccccc1F
InChIInChI=1S/C16H26FN3O2S/c1-5-18-15(20-12-16(2,3)23(4,21)22)19-11-10-13-8-6-7-9-14(13)17/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyALQVRMNTPPNWAD-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.75
Rot. Bonds7

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine (PubChem CID 111967659) has the molecular formula C16H26FN3O2S and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
PubChem CID111967659
Molecular FormulaC16H26FN3O2S
Molecular Weight343.47 g/mol
Exact Mass343.17
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCc1ccccc1F
InChIInChI=1S/C16H26FN3O2S/c1-5-18-15(20-12-16(2,3)23(4,21)22)19-11-10-13-8-6-7-9-14(13)17/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20)
InChIKeyALQVRMNTPPNWAD-UHFFFAOYSA-N
XLogP1.75
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.75
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-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111967395
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966965
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111966753
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111716411
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111361857
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362145
2-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111362450
1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109390978
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111361894
2-(2-butoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362219
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111363065

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine (CID 111967659) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine is CCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The InChIKey is ALQVRMNTPPNWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2S/c1-5-18-15(20-12-16(2,3)23(4,21)22)19-11-10-13-8-6-7-9-14(13)17/h6-9H,5,10-12H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine has a molecular weight of 343.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111967659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).