1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C19H32FIN4O3S — CID 109444748

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC1(N(C)C)CCOCC1.I
InChIInChI=1S/C19H31FN4O3S.HI/c1-21-18(23-14-19(24(2)3)7-9-27-10-8-19)22-12-16-11-17(20)6-5-15(16)13-28(4,25)26;/h5-6,11H,7-10,12-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyGFGLPRISCDAQLF-UHFFFAOYSA-N
MW542.46 g/mol
LogP1.76
Rot. Bonds7

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109444748) has the molecular formula C19H32FIN4O3S and a molecular weight of 542.46 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109444748
Molecular FormulaC19H32FIN4O3S
Molecular Weight542.46 g/mol
Exact Mass542.12
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC1(N(C)C)CCOCC1.I
InChIInChI=1S/C19H31FN4O3S.HI/c1-21-18(23-14-19(24(2)3)7-9-27-10-8-19)22-12-16-11-17(20)6-5-15(16)13-28(4,25)26;/h5-6,11H,7-10,12-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyGFGLPRISCDAQLF-UHFFFAOYSA-N
XLogP1.76
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine
CID 109446199
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445098
3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109444444
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 109444567
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444844
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446424
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445336
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
1-(2,2-dicyclopropylethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445672

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109444748) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC1(N(C)C)CCOCC1.I.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GFGLPRISCDAQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O3S.HI/c1-21-18(23-14-19(24(2)3)7-9-27-10-8-19)22-12-16-11-17(20)6-5-15(16)13-28(4,25)26;/h5-6,11H,7-10,12-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109444748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).