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

C17H26F2N6O — CID 111676556

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C17H26F2N6O/c1-4-12(5-2)14-9-13(26-24-14)10-22-17(20-6-3)23-11-15-21-7-8-25(15)16(18)19/h7-9,12,16H,4-6,10-11H2,1-3H3,(H2,20,22,23)
InChIKeyCGTJBLUTBVDCGM-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.43
Rot. Bonds9

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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111676556) has the molecular formula C17H26F2N6O and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111676556
Molecular FormulaC17H26F2N6O
Molecular Weight368.43 g/mol
Exact Mass368.21
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCc1cc(C(CC)CC)no1
InChIInChI=1S/C17H26F2N6O/c1-4-12(5-2)14-9-13(26-24-14)10-22-17(20-6-3)23-11-15-21-7-8-25(15)16(18)19/h7-9,12,16H,4-6,10-11H2,1-3H3,(H2,20,22,23)
InChIKeyCGTJBLUTBVDCGM-UHFFFAOYSA-N
XLogP3.43
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.43
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-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111676556) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1nccn1C(F)F)NCc1cc(C(CC)CC)no1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is CGTJBLUTBVDCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N6O/c1-4-12(5-2)14-9-13(26-24-14)10-22-17(20-6-3)23-11-15-21-7-8-25(15)16(18)19/h7-9,12,16H,4-6,10-11H2,1-3H3,(H2,20,22,23).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 368.43 g/mol, XLogP of 3.43, 9 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-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111676556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).