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

C19H23F3N4 — CID 109403505

IUPAC1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCc1ccncc1C
InChIInChI=1S/C19H23F3N4/c1-3-24-18(25-11-9-16-8-10-23-12-14(16)2)26-13-15-4-6-17(7-5-15)19(20,21)22/h4-8,10,12H,3,9,11,13H2,1-2H3,(H2,24,25,26)
InChIKeyYQFCSMLZKNAIJV-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.71
Rot. Bonds6

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

1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 109403505) has the molecular formula C19H23F3N4 and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID109403505
Molecular FormulaC19H23F3N4
Molecular Weight364.42 g/mol
Exact Mass364.19
IUPAC Name1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCc1ccncc1C
InChIInChI=1S/C19H23F3N4/c1-3-24-18(25-11-9-16-8-10-23-12-14(16)2)26-13-15-4-6-17(7-5-15)19(20,21)22/h4-8,10,12H,3,9,11,13H2,1-2H3,(H2,24,25,26)
InChIKeyYQFCSMLZKNAIJV-UHFFFAOYSA-N
XLogP3.71
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-pyridin-3-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421029
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406850
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109403344
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-ethyl-2-(2-methylpropyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401423
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109493214
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 109404473
1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111420951
2-(3-cyclopentylpropyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407164
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 109407202
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769435
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420497

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 109403505) is 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCc1ccncc1C.
What is the InChIKey of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is YQFCSMLZKNAIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4/c1-3-24-18(25-11-9-16-8-10-23-12-14(16)2)26-13-15-4-6-17(7-5-15)19(20,21)22/h4-8,10,12H,3,9,11,13H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 364.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109403505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).