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

C17H30FIN4O3S — CID 111681227

IUPAC1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C17H29FN4O3S.HI/c1-4-19-17(20-10-7-11-22-26(23,24)5-2)21-13-14(3)25-16-9-6-8-15(18)12-16;/h6,8-9,12,14,22H,4-5,7,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyCYVYGQYJIXSZIY-UHFFFAOYSA-N
MW516.42 g/mol
LogP2.10
Rot. Bonds11

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

1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide (PubChem CID 111681227) has the molecular formula C17H30FIN4O3S and a molecular weight of 516.42 g/mol. Its IUPAC name is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
PubChem CID111681227
Molecular FormulaC17H30FIN4O3S
Molecular Weight516.42 g/mol
Exact Mass516.11
IUPAC Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C17H29FN4O3S.HI/c1-4-19-17(20-10-7-11-22-26(23,24)5-2)21-13-14(3)25-16-9-6-8-15(18)12-16;/h6,8-9,12,14,22H,4-5,7,10-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyCYVYGQYJIXSZIY-UHFFFAOYSA-N
XLogP2.10
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 52.10
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

methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111681855
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111503332
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111681853
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684134
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111681991
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111686460
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 111503219
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 109475254
N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111681605
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111685107
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide (CID 111681227) is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(F)c1)NCCCNS(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide?
The InChIKey is CYVYGQYJIXSZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O3S.HI/c1-4-19-17(20-10-7-11-22-26(23,24)5-2)21-13-14(3)25-16-9-6-8-15(18)12-16;/h6,8-9,12,14,22H,4-5,7,10-11,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 2.10, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111681227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).