1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine

C22H25FN4O3 — CID 111097125

IUPAC1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCc2coc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C22H25FN4O3/c1-3-28-18-9-10-20(29-4-2)19(13-18)27-22(24)25-12-11-17-14-30-21(26-17)15-5-7-16(23)8-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H3,24,25,27)
InChIKeyLQABIUPBHYUOQP-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.25
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine

1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine (PubChem CID 111097125) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
PubChem CID111097125
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCc2coc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C22H25FN4O3/c1-3-28-18-9-10-20(29-4-2)19(13-18)27-22(24)25-12-11-17-14-30-21(26-17)15-5-7-16(23)8-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H3,24,25,27)
InChIKeyLQABIUPBHYUOQP-UHFFFAOYSA-N
XLogP4.25
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111097100
1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097097
2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111097048
1-(2,5-diethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111044831
1-(2,5-diethoxyphenyl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816118
1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111051379
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111813812
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111813881
1-(2,5-diethoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111095528
1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111098843
1-(2,5-diethoxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]guanidine
CID 111078945

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine (CID 111097125) is 1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine is CCOc1ccc(OCC)c(N/C(N)=N/CCc2coc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The InChIKey is LQABIUPBHYUOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-3-28-18-9-10-20(29-4-2)19(13-18)27-22(24)25-12-11-17-14-30-21(26-17)15-5-7-16(23)8-6-15/h5-10,13-14H,3-4,11-12H2,1-2H3,(H3,24,25,27).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine has a molecular weight of 412.47 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine is sourced from PubChem (CID 111097125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).