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

C15H26F3IN4O2 — CID 111593599

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C15H25F3N4O2.HI/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);1H
InChIKeyRWQDZFJRIWIKQG-UHFFFAOYSA-N
MW478.30 g/mol
LogP3.22
Rot. Bonds7

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111593599) has the molecular formula C15H26F3IN4O2 and a molecular weight of 478.30 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;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111593599
Molecular FormulaC15H26F3IN4O2
Molecular Weight478.30 g/mol
Exact Mass478.11
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1ncc(C(C)(C)C)o1.I
InChIInChI=1S/C15H25F3N4O2.HI/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);1H
InChIKeyRWQDZFJRIWIKQG-UHFFFAOYSA-N
XLogP3.22
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 53.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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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;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111593599) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
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;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(F)(F)F)NCc1ncc(C(C)(C)C)o1.I.
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;hydroiodide?
The InChIKey is RWQDZFJRIWIKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4O2.HI/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);1H.
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;hydroiodide?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 478.30 g/mol, XLogP of 3.22, 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;hydroiodide is sourced from PubChem (CID 111593599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).