1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C15H18F3N5 — CID 111421173

IUPAC1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCn1ccnc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N5/c1-19-14(21-7-9-23-8-6-20-11-23)22-10-12-2-4-13(5-3-12)15(16,17)18/h2-6,8,11H,7,9-10H2,1H3,(H2,19,21,22)
InChIKeyLEBSBTITRNRREN-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.27
Rot. Bonds5

About 1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111421173) has the molecular formula C15H18F3N5 and a molecular weight of 325.34 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111421173
Molecular FormulaC15H18F3N5
Molecular Weight325.34 g/mol
Exact Mass325.15
IUPAC Name1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCn1ccnc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N5/c1-19-14(21-7-9-23-8-6-20-11-23)22-10-12-2-4-13(5-3-12)15(16,17)18/h2-6,8,11H,7,9-10H2,1H3,(H2,19,21,22)
InChIKeyLEBSBTITRNRREN-UHFFFAOYSA-N
XLogP2.27
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.27
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-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295372
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295451
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420497
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871302
2-imidazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60658022
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769441
1-(2-imidazol-1-ylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953407
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420753
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111501766
1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111853238
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111129345
2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419963

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111421173) is 1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCCn1ccnc1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is LEBSBTITRNRREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5/c1-19-14(21-7-9-23-8-6-20-11-23)22-10-12-2-4-13(5-3-12)15(16,17)18/h2-6,8,11H,7,9-10H2,1H3,(H2,19,21,22).
What are the key properties of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 325.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111421173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).