2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

C14H20F2N6O — CID 109430561

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCc1nc(C)c(C)o1
InChIInChI=1S/C14H20F2N6O/c1-4-17-14(20-8-12-21-9(2)10(3)23-12)19-7-11-18-5-6-22(11)13(15)16/h5-6,13H,4,7-8H2,1-3H3,(H2,17,19,20)
InChIKeyAJKDWZIGXOLFFQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.14
Rot. Bonds6

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (PubChem CID 109430561) has the molecular formula C14H20F2N6O and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
PubChem CID109430561
Molecular FormulaC14H20F2N6O
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCc1nc(C)c(C)o1
InChIInChI=1S/C14H20F2N6O/c1-4-17-14(20-8-12-21-9(2)10(3)23-12)19-7-11-18-5-6-22(11)13(15)16/h5-6,13H,4,7-8H2,1-3H3,(H2,17,19,20)
InChIKeyAJKDWZIGXOLFFQ-UHFFFAOYSA-N
XLogP2.14
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.14
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 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine (CID 109430561) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1nccn1C(F)F)NCc1nc(C)c(C)o1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
The InChIKey is AJKDWZIGXOLFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N6O/c1-4-17-14(20-8-12-21-9(2)10(3)23-12)19-7-11-18-5-6-22(11)13(15)16/h5-6,13H,4,7-8H2,1-3H3,(H2,17,19,20).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine has a molecular weight of 326.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 109430561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).