1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C20H26F3N5 — CID 111267529

IUPAC1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN(CC)c1ccc(CN/C(=N\C)NCc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H26F3N5/c1-4-28(5-2)18-10-9-16(13-25-18)14-27-19(24-3)26-12-15-7-6-8-17(11-15)20(21,22)23/h6-11,13H,4-5,12,14H2,1-3H3,(H2,24,26,27)
InChIKeyGHIDOEZSCMKWQF-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.81
Rot. Bonds7

About 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267529) has the molecular formula C20H26F3N5 and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267529
Molecular FormulaC20H26F3N5
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN(CC)c1ccc(CN/C(=N\C)NCc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H26F3N5/c1-4-28(5-2)18-10-9-16(13-25-18)14-27-19(24-3)26-12-15-7-6-8-17(11-15)20(21,22)23/h6-11,13H,4-5,12,14H2,1-3H3,(H2,24,26,27)
InChIKeyGHIDOEZSCMKWQF-UHFFFAOYSA-N
XLogP3.81
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.81
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-benzyl-3-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952107
2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268061
2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268429
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617511
1-[2-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268397
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268202
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939102
1-[3-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267962
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111795052

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267529) is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCN(CC)c1ccc(CN/C(=N\C)NCc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is GHIDOEZSCMKWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5/c1-4-28(5-2)18-10-9-16(13-25-18)14-27-19(24-3)26-12-15-7-6-8-17(11-15)20(21,22)23/h6-11,13H,4-5,12,14H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 393.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).