1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H24FIN4OS — CID 111351443

IUPAC1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NCCc1coc(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C20H23FN4OS.HI/c1-2-22-20(24-12-10-18-4-3-13-27-18)23-11-9-17-14-26-19(25-17)15-5-7-16(21)8-6-15;/h3-8,13-14H,2,9-12H2,1H3,(H2,22,23,24);1H
InChIKeyFRQWKBUUVQBPQV-UHFFFAOYSA-N
MW514.41 g/mol
LogP4.50
Rot. Bonds8

About 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111351443) has the molecular formula C20H24FIN4OS and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111351443
Molecular FormulaC20H24FIN4OS
Molecular Weight514.41 g/mol
Exact Mass514.07
IUPAC Name1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NCCc1coc(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C20H23FN4OS.HI/c1-2-22-20(24-12-10-18-4-3-13-27-18)23-11-9-17-14-26-19(25-17)15-5-7-16(21)8-6-15;/h3-8,13-14H,2,9-12H2,1H3,(H2,22,23,24);1H
InChIKeyFRQWKBUUVQBPQV-UHFFFAOYSA-N
XLogP4.50
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
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-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110941717
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419071
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978728
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine
CID 110978729
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
2-(3-ethoxypropyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111223072
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111694059
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187760
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665832
N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111942342
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350969

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111351443) is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1cccs1)NCCc1coc(-c2ccc(F)cc2)n1.I.
What is the InChIKey of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is FRQWKBUUVQBPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4OS.HI/c1-2-22-20(24-12-10-18-4-3-13-27-18)23-11-9-17-14-26-19(25-17)15-5-7-16(21)8-6-15;/h3-8,13-14H,2,9-12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111351443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).