1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine

C20H27FN4O2S — CID 109446219

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
SMILESC/N=C(\NCCN(C)c1ccccc1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C20H27FN4O2S/c1-22-20(23-11-12-25(2)19-7-5-4-6-8-19)24-14-17-13-18(21)10-9-16(17)15-28(3,26)27/h4-10,13H,11-12,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyIOHMPWCLXCHLKH-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.17
Rot. Bonds8

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine (PubChem CID 109446219) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
PubChem CID109446219
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
SMILESC/N=C(\NCCN(C)c1ccccc1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C20H27FN4O2S/c1-22-20(23-11-12-25(2)19-7-5-4-6-8-19)24-14-17-13-18(21)10-9-16(17)15-28(3,26)27/h4-10,13H,11-12,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyIOHMPWCLXCHLKH-UHFFFAOYSA-N
XLogP2.17
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.17
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'}

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Related Compounds

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 109446253
3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109444444
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445336
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(5-phenylpentyl)guanidine
CID 109445981
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109445953
2-fluoro-N-[2-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109445329
1-[2-(benzenesulfinyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445930
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 109444567
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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109445645
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine (CID 109446219) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine is C/N=C(\NCCN(C)c1ccccc1)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine?
The InChIKey is IOHMPWCLXCHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-22-20(23-11-12-25(2)19-7-5-4-6-8-19)24-14-17-13-18(21)10-9-16(17)15-28(3,26)27/h4-10,13H,11-12,14-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine has a molecular weight of 406.53 g/mol, XLogP of 2.17, 8 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]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine is sourced from PubChem (CID 109446219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).