2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C20H27F3N4O — CID 111592869

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N4O/c1-5-24-18(27-13-17-26-12-16(28-17)19(2,3)4)25-11-10-14-6-8-15(9-7-14)20(21,22)23/h6-9,12H,5,10-11,13H2,1-4H3,(H2,24,25,27)
InChIKeyIWQPWGSCQYXDKM-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.29
Rot. Bonds6

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111592869) has the molecular formula C20H27F3N4O and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111592869
Molecular FormulaC20H27F3N4O
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N4O/c1-5-24-18(27-13-17-26-12-16(28-17)19(2,3)4)25-11-10-14-6-8-15(9-7-14)20(21,22)23/h6-9,12H,5,10-11,13H2,1-4H3,(H2,24,25,27)
InChIKeyIWQPWGSCQYXDKM-UHFFFAOYSA-N
XLogP4.29
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111592949
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111594575
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(2,6-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593505
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111592506
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295493
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111594565
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111593579
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421029
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111967395

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111592869) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is IWQPWGSCQYXDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O/c1-5-24-18(27-13-17-26-12-16(28-17)19(2,3)4)25-11-10-14-6-8-15(9-7-14)20(21,22)23/h6-9,12H,5,10-11,13H2,1-4H3,(H2,24,25,27).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 396.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111592869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).