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

C20H27FIN3O3S — CID 109445468

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)c(OC)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C20H26FN3O3S.HI/c1-14-5-6-15(9-19(14)27-3)11-23-20(22-2)24-12-17-10-18(21)8-7-16(17)13-28(4,25)26;/h5-10H,11-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyQOYZXEWJBBIBIV-UHFFFAOYSA-N
MW535.42 g/mol
LogP3.17
Rot. Bonds7

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

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 109445468) has the molecular formula C20H27FIN3O3S and a molecular weight of 535.42 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID109445468
Molecular FormulaC20H27FIN3O3S
Molecular Weight535.42 g/mol
Exact Mass535.08
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)c(OC)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C20H26FN3O3S.HI/c1-14-5-6-15(9-19(14)27-3)11-23-20(22-2)24-12-17-10-18(21)8-7-16(17)13-28(4,25)26;/h5-10H,11-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyQOYZXEWJBBIBIV-UHFFFAOYSA-N
XLogP3.17
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.42
LogP ≤ 53.17
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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109445125
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
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-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445098
1-[(3-methoxy-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215830
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445730
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-[2-(2,4-dimethylphenyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445071
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109446447

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 109445468) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(C)c(OC)c1)NCc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QOYZXEWJBBIBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S.HI/c1-14-5-6-15(9-19(14)27-3)11-23-20(22-2)24-12-17-10-18(21)8-7-16(17)13-28(4,25)26;/h5-10H,11-13H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 535.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109445468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).