1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine

C19H24FN3O3S — CID 111839873

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1cccc(F)c1
InChIInChI=1S/C19H24FN3O3S/c1-21-19(22-11-10-15-4-3-5-16(20)14-15)23-12-13-26-17-6-8-18(9-7-17)27(2,24)25/h3-9,14H,10-13H2,1-2H3,(H2,21,22,23)
InChIKeyQOHHWZUSPXUGQR-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.02
Rot. Bonds8

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (PubChem CID 111839873) has the molecular formula C19H24FN3O3S and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
PubChem CID111839873
Molecular FormulaC19H24FN3O3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1cccc(F)c1
InChIInChI=1S/C19H24FN3O3S/c1-21-19(22-11-10-15-4-3-5-16(20)14-15)23-12-13-26-17-6-8-18(9-7-17)27(2,24)25/h3-9,14H,10-13H2,1-2H3,(H2,21,22,23)
InChIKeyQOHHWZUSPXUGQR-UHFFFAOYSA-N
XLogP2.02
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111394843
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472101
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111410613
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111396147
1-[2-(4-bromophenyl)sulfonylethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111768260
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417421

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (CID 111839873) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is C/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The InChIKey is QOHHWZUSPXUGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3S/c1-21-19(22-11-10-15-4-3-5-16(20)14-15)23-12-13-26-17-6-8-18(9-7-17)27(2,24)25/h3-9,14H,10-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine has a molecular weight of 393.48 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111839873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).