2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C17H19F3N4 — CID 111419963

IUPAC2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccnc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N4/c1-21-16(23-10-8-13-3-2-9-22-11-13)24-12-14-4-6-15(7-5-14)17(18,19)20/h2-7,9,11H,8,10,12H2,1H3,(H2,21,23,24)
InChIKeyOLRVUGPGFZBFIW-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.01
Rot. Bonds5

About 2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111419963) has the molecular formula C17H19F3N4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111419963
Molecular FormulaC17H19F3N4
Molecular Weight336.36 g/mol
Exact Mass336.16
IUPAC Name2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccnc1)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N4/c1-21-16(23-10-8-13-3-2-9-22-11-13)24-12-14-4-6-15(7-5-14)17(18,19)20/h2-7,9,11H,8,10,12H2,1H3,(H2,21,23,24)
InChIKeyOLRVUGPGFZBFIW-UHFFFAOYSA-N
XLogP3.01
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.01
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

2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295732
N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111295755
N,N-dimethyl-4-[[[N'-methyl-N-(2-pyridin-3-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111874255
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421029
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111837708
1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 36873268
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
N-benzyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetamide
CID 111295693
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295451
2-methyl-1-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111199624
4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295390
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111594797

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111419963) is 2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCCc1cccnc1)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is OLRVUGPGFZBFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4/c1-21-16(23-10-8-13-3-2-9-22-11-13)24-12-14-4-6-15(7-5-14)17(18,19)20/h2-7,9,11H,8,10,12H2,1H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 336.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111419963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).