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

C21H27F3N4O — CID 111687396

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C21H27F3N4O/c1-4-25-19(26-12-18-28-14(2)15(3)29-18)27-13-20(9-6-10-20)16-7-5-8-17(11-16)21(22,23)24/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,25,26,27)
InChIKeyKQPGDWHZKITYDL-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.49
Rot. Bonds6

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine (PubChem CID 111687396) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
PubChem CID111687396
Molecular FormulaC21H27F3N4O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C)c(C)o1)NCC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C21H27F3N4O/c1-4-25-19(26-12-18-28-14(2)15(3)29-18)27-13-20(9-6-10-20)16-7-5-8-17(11-16)21(22,23)24/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,25,26,27)
InChIKeyKQPGDWHZKITYDL-UHFFFAOYSA-N
XLogP4.49
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.49
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

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432069
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687456
2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111687416
N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111687417
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111638664
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-ethylcyclopentyl)methyl]guanidine;hydroiodide
CID 109430348
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 109432511
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854882
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111987671
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111987670
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]guanidine
CID 109430337
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 109431415

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine (CID 111687396) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine is CCN/C(=N\Cc1nc(C)c(C)o1)NCC1(c2cccc(C(F)(F)F)c2)CCC1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The InChIKey is KQPGDWHZKITYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O/c1-4-25-19(26-12-18-28-14(2)15(3)29-18)27-13-20(9-6-10-20)16-7-5-8-17(11-16)21(22,23)24/h5,7-8,11H,4,6,9-10,12-13H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine has a molecular weight of 408.47 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine is sourced from PubChem (CID 111687396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).