1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C23H26F3N5 — CID 111267887

IUPAC1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1nccn1Cc1ccccc1
InChIInChI=1S/C23H26F3N5/c1-2-27-22(30-16-19-9-6-10-20(15-19)23(24,25)26)29-12-11-21-28-13-14-31(21)17-18-7-4-3-5-8-18/h3-10,13-15H,2,11-12,16-17H2,1H3,(H2,27,29,30)
InChIKeyFXTHBDAUJPCLLZ-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.25
Rot. Bonds8

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267887) has the molecular formula C23H26F3N5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267887
Molecular FormulaC23H26F3N5
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1nccn1Cc1ccccc1
InChIInChI=1S/C23H26F3N5/c1-2-27-22(30-16-19-9-6-10-20(15-19)23(24,25)26)29-12-11-21-28-13-14-31(21)17-18-7-4-3-5-8-18/h3-10,13-15H,2,11-12,16-17H2,1H3,(H2,27,29,30)
InChIKeyFXTHBDAUJPCLLZ-UHFFFAOYSA-N
XLogP4.25
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.25
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'}

Analyze 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111853967
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111947762
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265885
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418521
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797593
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971062
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901924
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953445
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111890717
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111796752

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267887) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1nccn1Cc1ccccc1.
What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is FXTHBDAUJPCLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5/c1-2-27-22(30-16-19-9-6-10-20(15-19)23(24,25)26)29-12-11-21-28-13-14-31(21)17-18-7-4-3-5-8-18/h3-10,13-15H,2,11-12,16-17H2,1H3,(H2,27,29,30).
What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 429.49 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).