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

C22H26FIN4O — CID 111899996

IUPAC1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCc1coc(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C22H25FN4O.HI/c1-3-24-22(26-14-17-6-4-5-16(2)13-17)25-12-11-20-15-28-21(27-20)18-7-9-19(23)10-8-18;/h4-10,13,15H,3,11-12,14H2,1-2H3,(H2,24,25,26);1H
InChIKeyULPIGUSGFCNEQU-UHFFFAOYSA-N
MW508.38 g/mol
LogP4.70
Rot. Bonds7

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

1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111899996) has the molecular formula C22H26FIN4O and a molecular weight of 508.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111899996
Molecular FormulaC22H26FIN4O
Molecular Weight508.38 g/mol
Exact Mass508.11
IUPAC Name1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCc1coc(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C22H25FN4O.HI/c1-3-24-22(26-14-17-6-4-5-16(2)13-17)25-12-11-20-15-28-21(27-20)18-7-9-19(23)10-8-18;/h4-10,13,15H,3,11-12,14H2,1-2H3,(H2,24,25,26);1H
InChIKeyULPIGUSGFCNEQU-UHFFFAOYSA-N
XLogP4.70
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111249998
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110941717
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111880707
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-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708336
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351443
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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015557
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180426
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111592156
2-(3-ethoxypropyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111223072

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111899996) is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)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-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ULPIGUSGFCNEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O.HI/c1-3-24-22(26-14-17-6-4-5-16(2)13-17)25-12-11-20-15-28-21(27-20)18-7-9-19(23)10-8-18;/h4-10,13,15H,3,11-12,14H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 508.38 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).