2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H32FIN4O2S — CID 109445850

IUPAC2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C22H31FN4O2S.HI/c1-5-24-22(25-13-17-7-6-8-18(11-17)15-27(2)3)26-14-20-12-21(23)10-9-19(20)16-30(4,28)29;/h6-12H,5,13-16H2,1-4H3,(H2,24,25,26);1H
InChIKeyGUWOUGNFGOYJNV-UHFFFAOYSA-N
MW562.49 g/mol
LogP3.31
Rot. Bonds9

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

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109445850) has the molecular formula C22H32FIN4O2S and a molecular weight of 562.49 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109445850
Molecular FormulaC22H32FIN4O2S
Molecular Weight562.49 g/mol
Exact Mass562.13
IUPAC Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C22H31FN4O2S.HI/c1-5-24-22(25-13-17-7-6-8-18(11-17)15-27(2)3)26-14-20-12-21(23)10-9-19(20)16-30(4,28)29;/h6-12H,5,13-16H2,1-4H3,(H2,24,25,26);1H
InChIKeyGUWOUGNFGOYJNV-UHFFFAOYSA-N
XLogP3.31
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.49
LogP ≤ 53.31
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445492
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109444625
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445098
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445534
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-[[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-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 109444634
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446424
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-(3-methylphenyl)ethyl]guanidine
CID 109445837

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109445850) is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN(C)C)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GUWOUGNFGOYJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2S.HI/c1-5-24-22(25-13-17-7-6-8-18(11-17)15-27(2)3)26-14-20-12-21(23)10-9-19(20)16-30(4,28)29;/h6-12H,5,13-16H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 562.49 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109445850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).