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

C21H29F2IN4O2S — CID 109446424

IUPAC1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)c(CN(C)C)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C21H28F2N4O2S.HI/c1-24-21(25-11-15-5-8-20(23)18(9-15)13-27(2)3)26-12-17-10-19(22)7-6-16(17)14-30(4,28)29;/h5-10H,11-14H2,1-4H3,(H2,24,25,26);1H
InChIKeyYUZAHQPWHOWDMP-UHFFFAOYSA-N
MW566.46 g/mol
LogP3.05
Rot. Bonds8

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

1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109446424) has the molecular formula C21H29F2IN4O2S and a molecular weight of 566.46 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109446424
Molecular FormulaC21H29F2IN4O2S
Molecular Weight566.46 g/mol
Exact Mass566.10
IUPAC Name1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)c(CN(C)C)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C21H28F2N4O2S.HI/c1-24-21(25-11-15-5-8-20(23)18(9-15)13-27(2)3)26-12-17-10-19(22)7-6-16(17)14-30(4,28)29;/h5-10H,11-14H2,1-4H3,(H2,24,25,26);1H
InChIKeyYUZAHQPWHOWDMP-UHFFFAOYSA-N
XLogP3.05
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.46
LogP ≤ 53.05
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445098
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444844
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445468
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109445125
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 109444567
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-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445336
1-[(3-cyanophenyl)methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445167
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109446424) is 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(F)c(CN(C)C)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is YUZAHQPWHOWDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2S.HI/c1-24-21(25-11-15-5-8-20(23)18(9-15)13-27(2)3)26-12-17-10-19(22)7-6-16(17)14-30(4,28)29;/h5-10H,11-14H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 566.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109446424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).