2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C13H19F3N4O — CID 110968232

IUPAC2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1ccccn1
InChIInChI=1S/C13H19F3N4O/c1-17-12(20-9-11-5-2-3-6-18-11)19-7-4-8-21-10-13(14,15)16/h2-3,5-6H,4,7-10H2,1H3,(H2,17,19,20)
InChIKeyXQPSEXLJOSZGLF-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.72
Rot. Bonds7

About 2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110968232) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110968232
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1ccccn1
InChIInChI=1S/C13H19F3N4O/c1-17-12(20-9-11-5-2-3-6-18-11)19-7-4-8-21-10-13(14,15)16/h2-3,5-6H,4,7-10H2,1H3,(H2,17,19,20)
InChIKeyXQPSEXLJOSZGLF-UHFFFAOYSA-N
XLogP1.72
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970093
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111360617
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111264723
2-methyl-1-(2-phenoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111004904
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111525002
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111850919
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194663
tert-butyl N-[3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 110971231
1-[3-(3-methoxyphenoxy)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790371
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 75369597
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111193116
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111131176

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110968232) is 2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOCC(F)(F)F)NCc1ccccn1.
What is the InChIKey of 2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is XQPSEXLJOSZGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-17-12(20-9-11-5-2-3-6-18-11)19-7-4-8-21-10-13(14,15)16/h2-3,5-6H,4,7-10H2,1H3,(H2,17,19,20).
What are the key properties of 2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 304.32 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110968232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).