1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C15H25F3N4O2 — CID 111593600

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C15H25F3N4O2/c1-14(2,3)11-8-21-12(24-11)9-22-13(19-4)20-6-5-7-23-10-15(16,17)18/h8H,5-7,9-10H2,1-4H3,(H2,19,20,22)
InChIKeyUZKZPLVFXGFTCQ-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.61
Rot. Bonds7

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111593600) has the molecular formula C15H25F3N4O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111593600
Molecular FormulaC15H25F3N4O2
Molecular Weight350.39 g/mol
Exact Mass350.19
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C15H25F3N4O2/c1-14(2,3)11-8-21-12(24-11)9-22-13(19-4)20-6-5-7-23-10-15(16,17)18/h8H,5-7,9-10H2,1-4H3,(H2,19,20,22)
InChIKeyUZKZPLVFXGFTCQ-UHFFFAOYSA-N
XLogP2.61
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111593600) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOCC(F)(F)F)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is UZKZPLVFXGFTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4O2/c1-14(2,3)11-8-21-12(24-11)9-22-13(19-4)20-6-5-7-23-10-15(16,17)18/h8H,5-7,9-10H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 350.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111593600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).