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

C21H30FIN4O3S — CID 109475566

IUPAC1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C21H29FN4O3S.HI/c1-3-18(29-19-7-5-6-17(22)14-19)15-26-21(24-4-2)25-13-12-16-8-10-20(11-9-16)30(23,27)28;/h5-11,14,18H,3-4,12-13,15H2,1-2H3,(H2,23,27,28)(H2,24,25,26);1H
InChIKeyBRILDACMEDJHJW-UHFFFAOYSA-N
MW564.47 g/mol
LogP3.05
Rot. Bonds10

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

1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109475566) has the molecular formula C21H30FIN4O3S and a molecular weight of 564.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID109475566
Molecular FormulaC21H30FIN4O3S
Molecular Weight564.47 g/mol
Exact Mass564.11
IUPAC Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C21H29FN4O3S.HI/c1-3-18(29-19-7-5-6-17(22)14-19)15-26-21(24-4-2)25-13-12-16-8-10-20(11-9-16)30(23,27)28;/h5-11,14,18H,3-4,12-13,15H2,1-2H3,(H2,23,27,28)(H2,24,25,26);1H
InChIKeyBRILDACMEDJHJW-UHFFFAOYSA-N
XLogP3.05
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 53.05
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'}

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Related Compounds

1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 109475254
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109475585
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 109476163
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 109475755
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111639456
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109476156
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109475687
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109475994
2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109475644

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 109475566) is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCc1ccc(S(N)(=O)=O)cc1.I.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BRILDACMEDJHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3S.HI/c1-3-18(29-19-7-5-6-17(22)14-19)15-26-21(24-4-2)25-13-12-16-8-10-20(11-9-16)30(23,27)28;/h5-11,14,18H,3-4,12-13,15H2,1-2H3,(H2,23,27,28)(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 564.47 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109475566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).