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

C23H27FN4O2 — CID 111880707

IUPAC2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN4O2/c1-3-25-23(27-15-18-7-5-6-8-21(18)29-4-2)26-14-13-20-16-30-22(28-20)17-9-11-19(24)12-10-17/h5-12,16H,3-4,13-15H2,1-2H3,(H2,25,26,27)
InChIKeyBXKXHVMPSCLPDP-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.18
Rot. Bonds9

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

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine (PubChem CID 111880707) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
PubChem CID111880707
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC)NCCc1coc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H27FN4O2/c1-3-25-23(27-15-18-7-5-6-8-21(18)29-4-2)26-14-13-20-16-30-22(28-20)17-9-11-19(24)12-10-17/h5-12,16H,3-4,13-15H2,1-2H3,(H2,25,26,27)
InChIKeyBXKXHVMPSCLPDP-UHFFFAOYSA-N
XLogP4.18
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.18
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-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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015557
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191566
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899996
2-(3-ethoxypropyl)-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111223072
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708336
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553503
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351443
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-hydroxy-3-phenylpropyl)guanidine
CID 111665832
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978728

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine (CID 111880707) is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine is CCN/C(=N\Cc1ccccc1OCC)NCCc1coc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
The InChIKey is BXKXHVMPSCLPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-3-25-23(27-15-18-7-5-6-8-21(18)29-4-2)26-14-13-20-16-30-22(28-20)17-9-11-19(24)12-10-17/h5-12,16H,3-4,13-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine?
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine has a molecular weight of 410.49 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine is sourced from PubChem (CID 111880707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).