1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine

C23H31FN4O2S — CID 109445603

IUPAC1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)CCCN2C)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C23H31FN4O2S/c1-4-25-23(26-14-17-7-10-22-18(12-17)6-5-11-28(22)2)27-15-20-13-21(24)9-8-19(20)16-31(3,29)30/h7-10,12-13H,4-6,11,14-16H2,1-3H3,(H2,25,26,27)
InChIKeyFQMRFPQAPUBNCX-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.01
Rot. Bonds7

About 1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine

1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine (PubChem CID 109445603) has the molecular formula C23H31FN4O2S and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
PubChem CID109445603
Molecular FormulaC23H31FN4O2S
Molecular Weight446.59 g/mol
Exact Mass446.22
IUPAC Name1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)CCCN2C)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C23H31FN4O2S/c1-4-25-23(26-14-17-7-10-22-18(12-17)6-5-11-28(22)2)27-15-20-13-21(24)9-8-19(20)16-31(3,29)30/h7-10,12-13H,4-6,11,14-16H2,1-3H3,(H2,25,26,27)
InChIKeyFQMRFPQAPUBNCX-UHFFFAOYSA-N
XLogP3.01
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.01
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

2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109444625
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-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-methylpropyl)guanidine
CID 111180753
1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-prop-2-ynylguanidine
CID 111850252
1-ethyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-propan-2-ylguanidine
CID 111126917
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445534
1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111824664
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111902212
1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446549
tert-butyl N-[2-[[N-ethyl-N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883736
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902562

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine (CID 109445603) is 1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)CCCN2C)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The InChIKey is FQMRFPQAPUBNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2S/c1-4-25-23(26-14-17-7-10-22-18(12-17)6-5-11-28(22)2)27-15-20-13-21(24)9-8-19(20)16-31(3,29)30/h7-10,12-13H,4-6,11,14-16H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine has a molecular weight of 446.59 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine is sourced from PubChem (CID 109445603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).