1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C21H29FIN3O3S — CID 111613909

IUPAC1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCOc1ccc(F)cc1)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C21H28FN3O3S.HI/c1-23-21(24-14-3-4-16-28-19-9-7-18(22)8-10-19)25-15-13-17-5-11-20(12-6-17)29(2,26)27;/h5-12H,3-4,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeySPPREAKLKBIYIV-UHFFFAOYSA-N
MW549.45 g/mol
LogP3.41
Rot. Bonds10

About 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111613909) has the molecular formula C21H29FIN3O3S and a molecular weight of 549.45 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111613909
Molecular FormulaC21H29FIN3O3S
Molecular Weight549.45 g/mol
Exact Mass549.10
IUPAC Name1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCOc1ccc(F)cc1)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C21H28FN3O3S.HI/c1-23-21(24-14-3-4-16-28-19-9-7-18(22)8-10-19)25-15-13-17-5-11-20(12-6-17)29(2,26)27;/h5-12H,3-4,13-16H2,1-2H3,(H2,23,24,25);1H
InChIKeySPPREAKLKBIYIV-UHFFFAOYSA-N
XLogP3.41
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 53.41
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'}, {'alert_name': 'iodine', '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]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839873
1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614275
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
1-[4-(4-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975159
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613160
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
1-[2-(4-butoxyphenyl)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445172
1-[4-(diethylamino)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613646
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614160

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111613909) is 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCCOc1ccc(F)cc1)NCCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is SPPREAKLKBIYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S.HI/c1-23-21(24-14-3-4-16-28-19-9-7-18(22)8-10-19)25-15-13-17-5-11-20(12-6-17)29(2,26)27;/h5-12H,3-4,13-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 549.45 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111613909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).