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

C20H21FN4O3 — CID 111097097

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2coc(-c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C20H21FN4O3/c1-26-17-8-7-15(11-18(17)27-2)25-20(22)23-10-9-16-12-28-19(24-16)13-3-5-14(21)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H3,22,23,25)
InChIKeyPWENKYZMDLDRBE-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.47
Rot. Bonds7

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

1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine (PubChem CID 111097097) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
PubChem CID111097097
Molecular FormulaC20H21FN4O3
Molecular Weight384.41 g/mol
Exact Mass384.16
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2coc(-c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C20H21FN4O3/c1-26-17-8-7-15(11-18(17)27-2)25-20(22)23-10-9-16-12-28-19(24-16)13-3-5-14(21)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H3,22,23,25)
InChIKeyPWENKYZMDLDRBE-UHFFFAOYSA-N
XLogP3.47
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.47
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

2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111097048
1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111097100
1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097125
1-(3,4-dimethoxyphenyl)-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821215
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1-prop-2-enylguanidine
CID 136678047
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111095193
2-(3,4-dimethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 56673253
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 51133290

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine (CID 111097097) is 1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine is COc1ccc(N/C(N)=N/CCc2coc(-c3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The InChIKey is PWENKYZMDLDRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-26-17-8-7-15(11-18(17)27-2)25-20(22)23-10-9-16-12-28-19(24-16)13-3-5-14(21)6-4-13/h3-8,11-12H,9-10H2,1-2H3,(H3,22,23,25).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine has a molecular weight of 384.41 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine is sourced from PubChem (CID 111097097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).