2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine

C22H28FN3O2S — CID 109444625

IUPAC2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)CCC2)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C22H28FN3O2S/c1-3-24-22(25-13-16-7-8-17-5-4-6-18(17)11-16)26-14-20-12-21(23)10-9-19(20)15-29(2,27)28/h7-12H,3-6,13-15H2,1-2H3,(H2,24,25,26)
InChIKeyYCTMWKAVUMRCIN-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.11
Rot. Bonds7

About 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine

2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 109444625) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID109444625
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)CCC2)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C22H28FN3O2S/c1-3-24-22(25-13-16-7-8-17-5-4-6-18(17)11-16)26-14-20-12-21(23)10-9-19(20)15-29(2,27)28/h7-12H,3-6,13-15H2,1-2H3,(H2,24,25,26)
InChIKeyYCTMWKAVUMRCIN-UHFFFAOYSA-N
XLogP3.11
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.11
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-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 109445603
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445492
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445850
1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111824664
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445534
1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446549
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445552
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 109446622
1-[(1-cyclopropylcyclobutyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446290
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109445865
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine
CID 109445479

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine (CID 109444625) is 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)CCC2)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is YCTMWKAVUMRCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-3-24-22(25-13-16-7-8-17-5-4-6-18(17)11-16)26-14-20-12-21(23)10-9-19(20)15-29(2,27)28/h7-12H,3-6,13-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 417.55 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109444625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).