1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine

C20H25FN6O — CID 109430057

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C20H25FN6O/c1-5-22-20(25-12-19-26-13(2)14(3)28-19)24-11-16-6-7-18(17(21)10-16)27-9-8-23-15(27)4/h6-10H,5,11-12H2,1-4H3,(H2,22,24,25)
InChIKeyLKZKZMYYIWNJGE-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.18
Rot. Bonds6

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine (PubChem CID 109430057) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
PubChem CID109430057
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C20H25FN6O/c1-5-22-20(25-12-19-26-13(2)14(3)28-19)24-11-16-6-7-18(17(21)10-16)27-9-8-23-15(27)4/h6-10H,5,11-12H2,1-4H3,(H2,22,24,25)
InChIKeyLKZKZMYYIWNJGE-UHFFFAOYSA-N
XLogP3.18
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.18
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine (CID 109430057) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2C)c(F)c1)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is LKZKZMYYIWNJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O/c1-5-22-20(25-12-19-26-13(2)14(3)28-19)24-11-16-6-7-18(17(21)10-16)27-9-8-23-15(27)4/h6-10H,5,11-12H2,1-4H3,(H2,22,24,25).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 384.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 109430057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).