1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C19H23F2N3O2S — CID 111614160

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCc1c(F)cccc1F
InChIInChI=1S/C19H23F2N3O2S/c1-22-19(24-13-11-16-17(20)4-3-5-18(16)21)23-12-10-14-6-8-15(9-7-14)27(2,25)26/h3-9H,10-13H2,1-2H3,(H2,22,23,24)
InChIKeyVMBNRLWSUOQCRS-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.32
Rot. Bonds7

About 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111614160) has the molecular formula C19H23F2N3O2S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111614160
Molecular FormulaC19H23F2N3O2S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCc1c(F)cccc1F
InChIInChI=1S/C19H23F2N3O2S/c1-22-19(24-13-11-16-17(20)4-3-5-18(16)21)23-12-10-14-6-8-15(9-7-14)27(2,25)26/h3-9H,10-13H2,1-2H3,(H2,22,23,24)
InChIKeyVMBNRLWSUOQCRS-UHFFFAOYSA-N
XLogP2.32
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111614585
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
CID 111613870
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111614024
1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111151144
2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]-N-propylacetamide
CID 111614337
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613909
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111614160) is 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCc1c(F)cccc1F.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is VMBNRLWSUOQCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2S/c1-22-19(24-13-11-16-17(20)4-3-5-18(16)21)23-12-10-14-6-8-15(9-7-14)27(2,25)26/h3-9H,10-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 395.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111614160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).