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

C22H24F3N5 — CID 111420723

IUPAC1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3N5/c1-2-27-21(28-13-17-6-8-20(9-7-17)22(23,24)25)29-14-18-4-3-5-19(12-18)15-30-11-10-26-16-30/h3-12,16H,2,13-15H2,1H3,(H2,27,28,29)
InChIKeyNBNHQXZORJRTML-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.21
Rot. Bonds7

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

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111420723) has the molecular formula C22H24F3N5 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111420723
Molecular FormulaC22H24F3N5
Molecular Weight415.46 g/mol
Exact Mass415.20
IUPAC Name1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H24F3N5/c1-2-27-21(28-13-17-6-8-20(9-7-17)22(23,24)25)29-14-18-4-3-5-19(12-18)15-30-11-10-26-16-30/h3-12,16H,2,13-15H2,1H3,(H2,27,28,29)
InChIKeyNBNHQXZORJRTML-UHFFFAOYSA-N
XLogP4.21
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.21
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-chlorophenyl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111131715
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-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111229053
1-ethyl-3-(2-ethylbutyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111891915
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948738
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851305
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135408
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345168
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602536
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267305

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111420723) is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is NBNHQXZORJRTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5/c1-2-27-21(28-13-17-6-8-20(9-7-17)22(23,24)25)29-14-18-4-3-5-19(12-18)15-30-11-10-26-16-30/h3-12,16H,2,13-15H2,1H3,(H2,27,28,29).
What are the key properties of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 415.46 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111420723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).