1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine

C14H22FN3O3S — CID 111681420

IUPAC1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(\NCCS(C)(=O)=O)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C14H22FN3O3S/c1-11(21-13-6-4-5-12(15)9-13)10-18-14(16-2)17-7-8-22(3,19)20/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18)
InChIKeyPVFHSIWFRPGSNN-UHFFFAOYSA-N
MW331.41 g/mol
LogP0.80
Rot. Bonds7

About 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine (PubChem CID 111681420) has the molecular formula C14H22FN3O3S and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
PubChem CID111681420
Molecular FormulaC14H22FN3O3S
Molecular Weight331.41 g/mol
Exact Mass331.14
IUPAC Name1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
SMILESC/N=C(\NCCS(C)(=O)=O)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C14H22FN3O3S/c1-11(21-13-6-4-5-12(15)9-13)10-18-14(16-2)17-7-8-22(3,19)20/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18)
InChIKeyPVFHSIWFRPGSNN-UHFFFAOYSA-N
XLogP0.80
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 50.80
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-(3-methylphenoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111685579
1-[2-(benzenesulfonamido)ethyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111681328
methyl 7-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111681436
tert-butyl N-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111682008
1-(3-benzylsulfonylpropyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681123
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111685333
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
methyl 3-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111680931
1-[3-(dimethylamino)propyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681479
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[2-(3-fluorophenoxy)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111681656

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine (CID 111681420) is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine is C/N=C(\NCCS(C)(=O)=O)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is PVFHSIWFRPGSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O3S/c1-11(21-13-6-4-5-12(15)9-13)10-18-14(16-2)17-7-8-22(3,19)20/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine?
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 331.41 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111681420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).