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

C21H23F3N6 — CID 111295951

IUPAC1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N6/c1-2-26-20(28-10-7-16-3-5-18(6-4-16)21(22,23)24)29-14-17-8-9-27-19(13-17)30-12-11-25-15-30/h3-6,8-9,11-13,15H,2,7,10,14H2,1H3,(H2,26,28,29)
InChIKeyBWSVXOINNMDFSD-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.58
Rot. Bonds7

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

1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295951) has the molecular formula C21H23F3N6 and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295951
Molecular FormulaC21H23F3N6
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N6/c1-2-26-20(28-10-7-16-3-5-18(6-4-16)21(22,23)24)29-14-17-8-9-27-19(13-17)30-12-11-25-15-30/h3-6,8-9,11-13,15H,2,7,10,14H2,1H3,(H2,26,28,29)
InChIKeyBWSVXOINNMDFSD-UHFFFAOYSA-N
XLogP3.58
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111230685
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613734
1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268424
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-(3-methylbutyl)guanidine
CID 110977717
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549293
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111717929
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420497
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111266846
1-ethyl-3-(furan-2-ylmethyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110937670
1-ethyl-3-(2-ethylhexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111127875
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421029

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295951) is 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\Cc1ccnc(-n2ccnc2)c1)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is BWSVXOINNMDFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6/c1-2-26-20(28-10-7-16-3-5-18(6-4-16)21(22,23)24)29-14-17-8-9-27-19(13-17)30-12-11-25-15-30/h3-6,8-9,11-13,15H,2,7,10,14H2,1H3,(H2,26,28,29).
What are the key properties of 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 416.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).