1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C14H20F2N6O — CID 111584909

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCc1nccn1C(F)F
InChIInChI=1S/C14H20F2N6O/c1-9(2)11-6-10(23-21-11)7-19-14(17-3)20-8-12-18-4-5-22(12)13(15)16/h4-6,9,13H,7-8H2,1-3H3,(H2,17,19,20)
InChIKeyFZTHFTYISWDDHB-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.25
Rot. Bonds6

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111584909) has the molecular formula C14H20F2N6O and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111584909
Molecular FormulaC14H20F2N6O
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(\NCc1cc(C(C)C)no1)NCc1nccn1C(F)F
InChIInChI=1S/C14H20F2N6O/c1-9(2)11-6-10(23-21-11)7-19-14(17-3)20-8-12-18-4-5-22(12)13(15)16/h4-6,9,13H,7-8H2,1-3H3,(H2,17,19,20)
InChIKeyFZTHFTYISWDDHB-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111584909) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is C/N=C(\NCc1cc(C(C)C)no1)NCc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is FZTHFTYISWDDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N6O/c1-9(2)11-6-10(23-21-11)7-19-14(17-3)20-8-12-18-4-5-22(12)13(15)16/h4-6,9,13H,7-8H2,1-3H3,(H2,17,19,20).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 326.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111584909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).