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

C19H25F3N4O2 — CID 111594080

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC(F)(F)F)cc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C19H25F3N4O2/c1-18(2,3)15-11-25-16(27-15)12-26-17(23-4)24-10-9-13-5-7-14(8-6-13)28-19(20,21)22/h5-8,11H,9-10,12H2,1-4H3,(H2,23,24,26)
InChIKeyBDHMMACIYMJTJL-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.78
Rot. Bonds6

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine (PubChem CID 111594080) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
PubChem CID111594080
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC(F)(F)F)cc1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C19H25F3N4O2/c1-18(2,3)15-11-25-16(27-15)12-26-17(23-4)24-10-9-13-5-7-14(8-6-13)28-19(20,21)22/h5-8,11H,9-10,12H2,1-4H3,(H2,23,24,26)
InChIKeyBDHMMACIYMJTJL-UHFFFAOYSA-N
XLogP3.78
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine (CID 111594080) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine is C/N=C(/NCCc1ccc(OC(F)(F)F)cc1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The InChIKey is BDHMMACIYMJTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-18(2,3)15-11-25-16(27-15)12-26-17(23-4)24-10-9-13-5-7-14(8-6-13)28-19(20,21)22/h5-8,11H,9-10,12H2,1-4H3,(H2,23,24,26).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine has a molecular weight of 398.43 g/mol, XLogP of 3.78, 6 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-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine is sourced from PubChem (CID 111594080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).