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

C16H28FIN4O3S — CID 111685107

IUPAC1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C16H27FN4O3S.HI/c1-4-18-16(19-10-7-11-21-25(3,22)23)20-12-13(2)24-15-9-6-5-8-14(15)17;/h5-6,8-9,13,21H,4,7,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyFVJOXYANYZPGJV-UHFFFAOYSA-N
MW502.39 g/mol
LogP1.71
Rot. Bonds10

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

1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (PubChem CID 111685107) has the molecular formula C16H28FIN4O3S and a molecular weight of 502.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
PubChem CID111685107
Molecular FormulaC16H28FIN4O3S
Molecular Weight502.39 g/mol
Exact Mass502.09
IUPAC Name1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C16H27FN4O3S.HI/c1-4-18-16(19-10-7-11-21-25(3,22)23)20-12-13(2)24-15-9-6-5-8-14(15)17;/h5-6,8-9,13,21H,4,7,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyFVJOXYANYZPGJV-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-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684134
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111987932
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111684470
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111686460
1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111684317
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179938
N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111684644
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111681227
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111684504
N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111684954
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111686291
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404435

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide (CID 111685107) is 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1F)NCCCNS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
The InChIKey is FVJOXYANYZPGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O3S.HI/c1-4-18-16(19-10-7-11-21-25(3,22)23)20-12-13(2)24-15-9-6-5-8-14(15)17;/h5-6,8-9,13,21H,4,7,10-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]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-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111685107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).