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

C19H20FIN4O2 — CID 111097048

IUPAC2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCc2coc(-c3ccc(F)cc3)n2)c1.I
InChIInChI=1S/C19H19FN4O2.HI/c1-25-17-4-2-3-15(11-17)24-19(21)22-10-9-16-12-26-18(23-16)13-5-7-14(20)8-6-13;/h2-8,11-12H,9-10H2,1H3,(H3,21,22,24);1H
InChIKeyWNKLZHULKXOTTE-UHFFFAOYSA-N
MW482.30 g/mol
LogP4.08
Rot. Bonds6

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

2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111097048) has the molecular formula C19H20FIN4O2 and a molecular weight of 482.30 g/mol. Its IUPAC name is 2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111097048
Molecular FormulaC19H20FIN4O2
Molecular Weight482.30 g/mol
Exact Mass482.06
IUPAC Name2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCc2coc(-c3ccc(F)cc3)n2)c1.I
InChIInChI=1S/C19H19FN4O2.HI/c1-25-17-4-2-3-15(11-17)24-19(21)22-10-9-16-12-26-18(23-16)13-5-7-14(20)8-6-13;/h2-8,11-12H,9-10H2,1H3,(H3,21,22,24);1H
InChIKeyWNKLZHULKXOTTE-UHFFFAOYSA-N
XLogP4.08
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.30
LogP ≤ 54.08
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-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097097
1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111097100
1-(3-methoxyphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111809385
2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111095193
2-[2-(3,5-difluorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111090273
1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097125
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249629
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887
2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-prop-2-enylguanidine
CID 136678047
1-(3-methoxyphenyl)-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043095
2-[2-(1-benzofuran-2-yl)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111818103

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111097048) is 2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CCc2coc(-c3ccc(F)cc3)n2)c1.I.
What is the InChIKey of 2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is WNKLZHULKXOTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2.HI/c1-25-17-4-2-3-15(11-17)24-19(21)22-10-9-16-12-26-18(23-16)13-5-7-14(20)8-6-13;/h2-8,11-12H,9-10H2,1H3,(H3,21,22,24);1H.
What are the key properties of 2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 482.30 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111097048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).