1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine

C16H24F2N6O — CID 111592639

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C16H24F2N6O/c1-5-19-15(22-9-12-20-6-7-24(12)14(17)18)23-10-13-21-8-11(25-13)16(2,3)4/h6-8,14H,5,9-10H2,1-4H3,(H2,19,22,23)
InChIKeyJKXSBZHXDYYUQU-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.82
Rot. Bonds6

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine (PubChem CID 111592639) has the molecular formula C16H24F2N6O and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
PubChem CID111592639
Molecular FormulaC16H24F2N6O
Molecular Weight354.41 g/mol
Exact Mass354.20
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C16H24F2N6O/c1-5-19-15(22-9-12-20-6-7-24(12)14(17)18)23-10-13-21-8-11(25-13)16(2,3)4/h6-8,14H,5,9-10H2,1-4H3,(H2,19,22,23)
InChIKeyJKXSBZHXDYYUQU-UHFFFAOYSA-N
XLogP2.82
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine (CID 111592639) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1nccn1C(F)F)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The InChIKey is JKXSBZHXDYYUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N6O/c1-5-19-15(22-9-12-20-6-7-24(12)14(17)18)23-10-13-21-8-11(25-13)16(2,3)4/h6-8,14H,5,9-10H2,1-4H3,(H2,19,22,23).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine has a molecular weight of 354.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111592639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).