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

C23H27FN4O2 — CID 111665832

IUPAC1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCC(O)c1ccccc1)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN4O2/c1-2-25-23(27-15-13-21(29)17-6-4-3-5-7-17)26-14-12-20-16-30-22(28-20)18-8-10-19(24)11-9-18/h3-11,16,21,29H,2,12-15H2,1H3,(H2,25,26,27)
InChIKeyDCYACOQLNIVPOF-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.70
Rot. Bonds9

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

1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine (PubChem CID 111665832) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine
PubChem CID111665832
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine
SMILESCCN/C(=N\CCC(O)c1ccccc1)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN4O2/c1-2-25-23(27-15-13-21(29)17-6-4-3-5-7-17)26-14-12-20-16-30-22(28-20)18-8-10-19(24)11-9-18/h3-11,16,21,29H,2,12-15H2,1H3,(H2,25,26,27)
InChIKeyDCYACOQLNIVPOF-UHFFFAOYSA-N
XLogP3.70
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.70
H-Bond Donors ≤ 53
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-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine
CID 110978729
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978728
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110941717
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351443
2-(3-ethoxypropyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111223072
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111694059
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111880707
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187760
N,N-diethyl-3-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111942342
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111711413
1-ethyl-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-phenylethyl)guanidine
CID 111135853

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine (CID 111665832) is 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine is CCN/C(=N\CCC(O)c1ccccc1)NCCc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine?
The InChIKey is DCYACOQLNIVPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-2-25-23(27-15-13-21(29)17-6-4-3-5-7-17)26-14-12-20-16-30-22(28-20)18-8-10-19(24)11-9-18/h3-11,16,21,29H,2,12-15H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine?
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine has a molecular weight of 410.49 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-hydroxy-3-phenylpropyl)guanidine is sourced from PubChem (CID 111665832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).