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

C19H25FN4O3S — CID 109476163

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCC(CN/C(=N\C)NCc1ccc(S(N)(=O)=O)cc1)Oc1cccc(F)c1
InChIInChI=1S/C19H25FN4O3S/c1-3-16(27-17-6-4-5-15(20)11-17)13-24-19(22-2)23-12-14-7-9-18(10-8-14)28(21,25)26/h4-11,16H,3,12-13H2,1-2H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyYJZKGUWFWJNWJM-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.00
Rot. Bonds8

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

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 109476163) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID109476163
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCC(CN/C(=N\C)NCc1ccc(S(N)(=O)=O)cc1)Oc1cccc(F)c1
InChIInChI=1S/C19H25FN4O3S/c1-3-16(27-17-6-4-5-15(20)11-17)13-24-19(22-2)23-12-14-7-9-18(10-8-14)28(21,25)26/h4-11,16H,3,12-13H2,1-2H3,(H2,21,25,26)(H2,22,23,24)
InChIKeyYJZKGUWFWJNWJM-UHFFFAOYSA-N
XLogP2.00
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.00
H-Bond Donors ≤ 53
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

4-[[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109475318
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109475503
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111679437
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[4-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109476102
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109475981
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)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine (CID 109476163) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine is CCC(CN/C(=N\C)NCc1ccc(S(N)(=O)=O)cc1)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is YJZKGUWFWJNWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-3-16(27-17-6-4-5-15(20)11-17)13-24-19(22-2)23-12-14-7-9-18(10-8-14)28(21,25)26/h4-11,16H,3,12-13H2,1-2H3,(H2,21,25,26)(H2,22,23,24).
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 408.50 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 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-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 109476163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).