1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine

C20H29F3N6O — CID 111694800

IUPAC1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC(C)(C)C)cc1C(F)(F)F)NCc1nncn1CC
InChIInChI=1S/C20H29F3N6O/c1-6-24-18(26-12-17-28-27-13-29(17)7-2)25-11-14-8-9-15(30-19(3,4)5)10-16(14)20(21,22)23/h8-10,13H,6-7,11-12H2,1-5H3,(H2,24,25,26)
InChIKeyWWSAUEGNZNFJKM-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.75
Rot. Bonds7

About 1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine

1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111694800) has the molecular formula C20H29F3N6O and a molecular weight of 426.49 g/mol. Its IUPAC name is 1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111694800
Molecular FormulaC20H29F3N6O
Molecular Weight426.49 g/mol
Exact Mass426.24
IUPAC Name1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC(C)(C)C)cc1C(F)(F)F)NCc1nncn1CC
InChIInChI=1S/C20H29F3N6O/c1-6-24-18(26-12-17-28-27-13-29(17)7-2)25-11-14-8-9-15(30-19(3,4)5)10-16(14)20(21,22)23/h8-10,13H,6-7,11-12H2,1-5H3,(H2,24,25,26)
InChIKeyWWSAUEGNZNFJKM-UHFFFAOYSA-N
XLogP3.75
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.75
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

N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111694670
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111938706
2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111499641
1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111694636
2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111694755
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111890253
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111699761
2-benzyl-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75369574
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953269
1-ethyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951776
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111201375
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111176862

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine (CID 111694800) is 1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OC(C)(C)C)cc1C(F)(F)F)NCc1nncn1CC.
What is the InChIKey of 1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is WWSAUEGNZNFJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N6O/c1-6-24-18(26-12-17-28-27-13-29(17)7-2)25-11-14-8-9-15(30-19(3,4)5)10-16(14)20(21,22)23/h8-10,13H,6-7,11-12H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 426.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111694800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).