1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C19H24F2IN3O3S — CID 111614297

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1cccc(OC(F)F)c1.I
InChIInChI=1S/C19H23F2N3O3S.HI/c1-22-19(24-13-15-4-3-5-16(12-15)27-18(20)21)23-11-10-14-6-8-17(9-7-14)28(2,25)26;/h3-9,12,18H,10-11,13H2,1-2H3,(H2,22,23,24);1H
InChIKeyCSNKOMDBPZVLSG-UHFFFAOYSA-N
MW539.39 g/mol
LogP3.22
Rot. Bonds8

About 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111614297) has the molecular formula C19H24F2IN3O3S and a molecular weight of 539.39 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111614297
Molecular FormulaC19H24F2IN3O3S
Molecular Weight539.39 g/mol
Exact Mass539.06
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1cccc(OC(F)F)c1.I
InChIInChI=1S/C19H23F2N3O3S.HI/c1-22-19(24-13-15-4-3-5-16(12-15)27-18(20)21)23-11-10-14-6-8-17(9-7-14)28(2,25)26;/h3-9,12,18H,10-11,13H2,1-2H3,(H2,22,23,24);1H
InChIKeyCSNKOMDBPZVLSG-UHFFFAOYSA-N
XLogP3.22
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 53.22
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-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199745
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
CID 111613870
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883
2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111613621
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875934
2-methyl-N-[3-[[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111613622
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691933
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445730
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933880
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135575

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111614297) is 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1cccc(OC(F)F)c1.I.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is CSNKOMDBPZVLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O3S.HI/c1-22-19(24-13-15-4-3-5-16(12-15)27-18(20)21)23-11-10-14-6-8-17(9-7-14)28(2,25)26;/h3-9,12,18H,10-11,13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 539.39 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111614297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).