1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C18H24FIN4O3S — CID 111678705

IUPAC1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C18H23FN4O3S.HI/c1-13(26-16-8-6-15(19)7-9-16)11-22-18(21-2)23-12-14-4-3-5-17(10-14)27(20,24)25;/h3-10,13H,11-12H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyDLBNBIVMLGTYEF-UHFFFAOYSA-N
MW522.38 g/mol
LogP2.22
Rot. Bonds7

About 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111678705) has the molecular formula C18H24FIN4O3S and a molecular weight of 522.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111678705
Molecular FormulaC18H24FIN4O3S
Molecular Weight522.38 g/mol
Exact Mass522.06
IUPAC Name1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C18H23FN4O3S.HI/c1-13(26-16-8-6-15(19)7-9-16)11-22-18(21-2)23-12-14-4-3-5-17(10-14)27(20,24)25;/h3-10,13H,11-12H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H
InChIKeyDLBNBIVMLGTYEF-UHFFFAOYSA-N
XLogP2.22
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.38
LogP ≤ 52.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111679974
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111678172
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111679437
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678115
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111678226
2-[3-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111678722
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111680452
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418
1-benzyl-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492793
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111678461

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111678705) is 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(S(N)(=O)=O)c1)NCC(C)Oc1ccc(F)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DLBNBIVMLGTYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S.HI/c1-13(26-16-8-6-15(19)7-9-16)11-22-18(21-2)23-12-14-4-3-5-17(10-14)27(20,24)25;/h3-10,13H,11-12H2,1-2H3,(H2,20,24,25)(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 522.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111678705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).