1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine

C21H27FN4O3S — CID 111266623

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1F)NCc1ccccc1CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H27FN4O3S/c1-23-21(25-15-18-7-4-5-9-20(18)22)24-14-17-6-2-3-8-19(17)16-30(27,28)26-10-12-29-13-11-26/h2-9H,10-16H2,1H3,(H2,23,24,25)
InChIKeyXTGZAGMKWZPENM-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.85
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine

1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111266623) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111266623
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1F)NCc1ccccc1CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H27FN4O3S/c1-23-21(25-15-18-7-4-5-9-20(18)22)24-14-17-6-2-3-8-19(17)16-30(27,28)26-10-12-29-13-11-26/h2-9H,10-16H2,1H3,(H2,23,24,25)
InChIKeyXTGZAGMKWZPENM-UHFFFAOYSA-N
XLogP1.85
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.85
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

2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
CID 111228137
2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472426
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230502
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111898796
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111611585
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111628926
1-cyclohexyl-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 110958255
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111707739
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026670
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111266589
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine
CID 111902403
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111266075

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine (CID 111266623) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1F)NCc1ccccc1CS(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is XTGZAGMKWZPENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-23-21(25-15-18-7-4-5-9-20(18)22)24-14-17-6-2-3-8-19(17)16-30(27,28)26-10-12-29-13-11-26/h2-9H,10-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 434.54 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111266623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).