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

C21H23FN4O2 — CID 111249629

IUPAC1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCc1cccc(OC)c1
InChIInChI=1S/C21H23FN4O2/c1-23-21(25-13-15-4-3-5-19(12-15)27-2)24-11-10-18-14-28-20(26-18)16-6-8-17(22)9-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H2,23,24,25)
InChIKeyKRMZSWFRQOZMAZ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.40
Rot. Bonds7

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

1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111249629) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111249629
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCc1cccc(OC)c1
InChIInChI=1S/C21H23FN4O2/c1-23-21(25-13-15-4-3-5-19(12-15)27-2)24-11-10-18-14-28-20(26-18)16-6-8-17(22)9-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H2,23,24,25)
InChIKeyKRMZSWFRQOZMAZ-UHFFFAOYSA-N
XLogP3.40
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.40
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'}

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Related Compounds

1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216072
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939873
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417533
3-[2-[[N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634257
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111229007
1-(2-ethoxyethyl)-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111895489
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-methylguanidine
CID 111957163
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607344
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-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111353791
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111680080

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (CID 111249629) is 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCCc1coc(-c2ccc(F)cc2)n1)NCc1cccc(OC)c1.
What is the InChIKey of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is KRMZSWFRQOZMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-23-21(25-13-15-4-3-5-19(12-15)27-2)24-11-10-18-14-28-20(26-18)16-6-8-17(22)9-7-16/h3-9,12,14H,10-11,13H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 382.44 g/mol, XLogP of 3.40, 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-[(3-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111249629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).