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

C16H28FIN4O3S — CID 109475254

IUPAC1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCNS(C)(=O)=O.I
InChIInChI=1S/C16H27FN4O3S.HI/c1-4-14(24-15-8-6-7-13(17)11-15)12-20-16(18-5-2)19-9-10-21-25(3,22)23;/h6-8,11,14,21H,4-5,9-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyNGNWGZCHGNZOTN-UHFFFAOYSA-N
MW502.39 g/mol
LogP1.71
Rot. Bonds10

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

1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide (PubChem CID 109475254) has the molecular formula C16H28FIN4O3S and a molecular weight of 502.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
PubChem CID109475254
Molecular FormulaC16H28FIN4O3S
Molecular Weight502.39 g/mol
Exact Mass502.09
IUPAC Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCNS(C)(=O)=O.I
InChIInChI=1S/C16H27FN4O3S.HI/c1-4-14(24-15-8-6-7-13(17)11-15)12-20-16(18-5-2)19-9-10-21-25(3,22)23;/h6-8,11,14,21H,4-5,9-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyNGNWGZCHGNZOTN-UHFFFAOYSA-N
XLogP1.71
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 51.71
H-Bond Donors ≤ 53
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-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
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
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 109475566
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 109475755
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109476156
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
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 109475281
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681227
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109475157

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide (CID 109475254) is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCNS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
The InChIKey is NGNWGZCHGNZOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O3S.HI/c1-4-14(24-15-8-6-7-13(17)11-15)12-20-16(18-5-2)19-9-10-21-25(3,22)23;/h6-8,11,14,21H,4-5,9-10,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide has a molecular weight of 502.39 g/mol, XLogP of 1.71, 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-(methanesulfonamido)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109475254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).