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

C19H23FN6O — CID 109430055

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C19H23FN6O/c1-4-22-19(24-11-18-25-13(2)14(3)27-18)23-10-15-5-6-17(16(20)9-15)26-8-7-21-12-26/h5-9,12H,4,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyXDNFRZCBOJLEOX-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.87
Rot. Bonds6

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

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine (PubChem CID 109430055) has the molecular formula C19H23FN6O and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
PubChem CID109430055
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCc1nc(C)c(C)o1
InChIInChI=1S/C19H23FN6O/c1-4-22-19(24-11-18-25-13(2)14(3)27-18)23-10-15-5-6-17(16(20)9-15)26-8-7-21-12-26/h5-9,12H,4,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyXDNFRZCBOJLEOX-UHFFFAOYSA-N
XLogP2.87
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.87
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-imidazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine (CID 109430055) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2)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-imidazol-1-ylphenyl)methyl]guanidine?
The InChIKey is XDNFRZCBOJLEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O/c1-4-22-19(24-11-18-25-13(2)14(3)27-18)23-10-15-5-6-17(16(20)9-15)26-8-7-21-12-26/h5-9,12H,4,10-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine has a molecular weight of 370.43 g/mol, XLogP of 2.87, 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-imidazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 109430055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).