2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C19H24F3N5O — CID 111598404

IUPAC2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCN(CC)c1ccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C19H24F3N5O/c1-3-27(4-2)17-10-7-15(12-24-17)13-26-18(23)25-11-14-5-8-16(9-6-14)28-19(20,21)22/h5-10,12H,3-4,11,13H2,1-2H3,(H3,23,25,26)
InChIKeyLBPSHNDDSPYWFQ-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.43
Rot. Bonds8

About 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111598404) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111598404
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCN(CC)c1ccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C19H24F3N5O/c1-3-27(4-2)17-10-7-15(12-24-17)13-26-18(23)25-11-14-5-8-16(9-6-14)28-19(20,21)22/h5-10,12H,3-4,11,13H2,1-2H3,(H3,23,25,26)
InChIKeyLBPSHNDDSPYWFQ-UHFFFAOYSA-N
XLogP3.43
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.43
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

2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598558
2-[(6-imidazol-1-yl-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598012
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598481
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine
CID 111048912
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598436
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111048911
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine
CID 111233257
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110914392
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111598404) is 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is CCN(CC)c1ccc(C/N=C(\N)NCc2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is LBPSHNDDSPYWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O/c1-3-27(4-2)17-10-7-15(12-24-17)13-26-18(23)25-11-14-5-8-16(9-6-14)28-19(20,21)22/h5-10,12H,3-4,11,13H2,1-2H3,(H3,23,25,26).
What are the key properties of 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 395.43 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111598404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).