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

C21H24FIN4O2 — CID 111216072

IUPAC1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCc1ccccc1OC.I
InChIInChI=1S/C21H23FN4O2.HI/c1-23-21(25-13-16-5-3-4-6-19(16)27-2)24-12-11-18-14-28-20(26-18)15-7-9-17(22)10-8-15;/h3-10,14H,11-13H2,1-2H3,(H2,23,24,25);1H
InChIKeyULIZMVBYBKYBLD-UHFFFAOYSA-N
MW510.35 g/mol
LogP4.01
Rot. Bonds7

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

1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111216072) has the molecular formula C21H24FIN4O2 and a molecular weight of 510.35 g/mol. Its IUPAC name is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111216072
Molecular FormulaC21H24FIN4O2
Molecular Weight510.35 g/mol
Exact Mass510.09
IUPAC Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCc1ccccc1OC.I
InChIInChI=1S/C21H23FN4O2.HI/c1-23-21(25-13-16-5-3-4-6-19(16)27-2)24-12-11-18-14-28-20(26-18)15-7-9-17(22)10-8-15;/h3-10,14H,11-13H2,1-2H3,(H2,23,24,25);1H
InChIKeyULIZMVBYBKYBLD-UHFFFAOYSA-N
XLogP4.01
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.35
LogP ≤ 54.01
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-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111216452
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553362
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249629
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111359707
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417533
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607344
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353791
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 51133290
1-(2-ethoxyethyl)-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111895489
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111957163
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376833
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111281704

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111216072) is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCc1ccccc1OC.I.
What is the InChIKey of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is ULIZMVBYBKYBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2.HI/c1-23-21(25-13-16-5-3-4-6-19(16)27-2)24-12-11-18-14-28-20(26-18)15-7-9-17(22)10-8-15;/h3-10,14H,11-13H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 510.35 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111216072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).