1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine

C23H30FN3O3S — CID 109446549

IUPAC1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1ccccc1OC1CCC1
InChIInChI=1S/C23H30FN3O3S/c1-3-25-23(26-14-17-7-4-5-10-22(17)30-21-8-6-9-21)27-15-19-13-20(24)12-11-18(19)16-31(2,28)29/h4-5,7,10-13,21H,3,6,8-9,14-16H2,1-2H3,(H2,25,26,27)
InChIKeyJPFZHHDIANKTMR-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.56
Rot. Bonds9

About 1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine

1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 109446549) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID109446549
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1ccccc1OC1CCC1
InChIInChI=1S/C23H30FN3O3S/c1-3-25-23(26-14-17-7-4-5-10-22(17)30-21-8-6-9-21)27-15-19-13-20(24)12-11-18(19)16-31(2,28)29/h4-5,7,10-13,21H,3,6,8-9,14-16H2,1-2H3,(H2,25,26,27)
InChIKeyJPFZHHDIANKTMR-UHFFFAOYSA-N
XLogP3.56
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445552
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 109445269
N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109445821
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 109444634
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine
CID 109444615
2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 109444655
1-[(1-cyclopropylcyclobutyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446290
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445534
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109444625
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109445865
1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444874
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine (CID 109446549) is 1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1ccccc1OC1CCC1.
What is the InChIKey of 1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is JPFZHHDIANKTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-3-25-23(26-14-17-7-4-5-10-22(17)30-21-8-6-9-21)27-15-19-13-20(24)12-11-18(19)16-31(2,28)29/h4-5,7,10-13,21H,3,6,8-9,14-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 447.58 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109446549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).