1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C17H28FN3OS — CID 109475797

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCC(CN/C(=N/C)NCCCCSC)Oc1cccc(F)c1
InChIInChI=1S/C17H28FN3OS/c1-4-15(22-16-9-7-8-14(18)12-16)13-21-17(19-2)20-10-5-6-11-23-3/h7-9,12,15H,4-6,10-11,13H2,1-3H3,(H2,19,20,21)
InChIKeyRFYKKFLXWGKOCD-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.29
Rot. Bonds10

About 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 109475797) has the molecular formula C17H28FN3OS and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID109475797
Molecular FormulaC17H28FN3OS
Molecular Weight341.50 g/mol
Exact Mass341.19
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESCCC(CN/C(=N/C)NCCCCSC)Oc1cccc(F)c1
InChIInChI=1S/C17H28FN3OS/c1-4-15(22-16-9-7-8-14(18)12-16)13-21-17(19-2)20-10-5-6-11-23-3/h7-9,12,15H,4-6,10-11,13H2,1-3H3,(H2,19,20,21)
InChIKeyRFYKKFLXWGKOCD-UHFFFAOYSA-N
XLogP3.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109475442
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109476179
2-fluoro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475813
1-[2-(3-fluorophenoxy)butyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 109475864
2-chloro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475623

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 109475797) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is CCC(CN/C(=N/C)NCCCCSC)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is RFYKKFLXWGKOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3OS/c1-4-15(22-16-9-7-8-14(18)12-16)13-21-17(19-2)20-10-5-6-11-23-3/h7-9,12,15H,4-6,10-11,13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 341.50 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 109475797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).