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

C17H28FN3O3S — CID 109475503

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCC(CN/C(=N/C)NCC(C)(C)S(C)(=O)=O)Oc1cccc(F)c1
InChIInChI=1S/C17H28FN3O3S/c1-6-14(24-15-9-7-8-13(18)10-15)11-20-16(19-4)21-12-17(2,3)25(5,22)23/h7-10,14H,6,11-12H2,1-5H3,(H2,19,20,21)
InChIKeyKZZSRRDKNKZGSW-UHFFFAOYSA-N
MW373.49 g/mol
LogP1.97
Rot. Bonds8

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

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine (PubChem CID 109475503) has the molecular formula C17H28FN3O3S and a molecular weight of 373.49 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
PubChem CID109475503
Molecular FormulaC17H28FN3O3S
Molecular Weight373.49 g/mol
Exact Mass373.18
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCC(CN/C(=N/C)NCC(C)(C)S(C)(=O)=O)Oc1cccc(F)c1
InChIInChI=1S/C17H28FN3O3S/c1-6-14(24-15-9-7-8-13(18)10-15)11-20-16(19-4)21-12-17(2,3)25(5,22)23/h7-10,14H,6,11-12H2,1-5H3,(H2,19,20,21)
InChIKeyKZZSRRDKNKZGSW-UHFFFAOYSA-N
XLogP1.97
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 51.97
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

N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 109476113
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475841
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 109476163
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
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]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109475442
2-fluoro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine (CID 109475503) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine is CCC(CN/C(=N/C)NCC(C)(C)S(C)(=O)=O)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
The InChIKey is KZZSRRDKNKZGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O3S/c1-6-14(24-15-9-7-8-13(18)10-15)11-20-16(19-4)21-12-17(2,3)25(5,22)23/h7-10,14H,6,11-12H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine has a molecular weight of 373.49 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 109475503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).