2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C16H19F3N4O — CID 95930427

IUPAC2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1cc(C)no1
InChIInChI=1S/C16H19F3N4O/c1-11-9-14(24-23-11)10-22-15(20-2)21-8-7-12-3-5-13(6-4-12)16(17,18)19/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21,22)
InChIKeyCQFDAUFJGGUUOF-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.91
Rot. Bonds5

About 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 95930427) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID95930427
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1cc(C)no1
InChIInChI=1S/C16H19F3N4O/c1-11-9-14(24-23-11)10-22-15(20-2)21-8-7-12-3-5-13(6-4-12)16(17,18)19/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21,22)
InChIKeyCQFDAUFJGGUUOF-UHFFFAOYSA-N
XLogP2.91
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.91
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

2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295442
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111837708
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111774668
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111774667
1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 130969421
N-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]benzamide
CID 111295499
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295846
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420474
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295714
2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419963
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295731

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 95930427) is 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is C/N=C(/NCCc1ccc(C(F)(F)F)cc1)NCc1cc(C)no1.
What is the InChIKey of 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is CQFDAUFJGGUUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-11-9-14(24-23-11)10-22-15(20-2)21-8-7-12-3-5-13(6-4-12)16(17,18)19/h3-6,9H,7-8,10H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 340.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 95930427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).