2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine

C13H16N4O — CID 134975457

IUPAC2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine
SMILESCc1nc(N/C(N)=N/Cc2ccccc2)oc1C
InChIInChI=1S/C13H16N4O/c1-9-10(2)18-13(16-9)17-12(14)15-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H3,14,15,16,17)
InChIKeyMNKARBURTHWQMZ-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.22
Rot. Bonds3

About 2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine

2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine (PubChem CID 134975457) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine
PubChem CID134975457
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine
SMILESCc1nc(N/C(N)=N/Cc2ccccc2)oc1C
InChIInChI=1S/C13H16N4O/c1-9-10(2)18-13(16-9)17-12(14)15-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H3,14,15,16,17)
InChIKeyMNKARBURTHWQMZ-UHFFFAOYSA-N
XLogP2.22
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine?
The IUPAC name of 2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine (CID 134975457) is 2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine.
What is the SMILES notation for 2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine?
The canonical SMILES for 2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine is Cc1nc(N/C(N)=N/Cc2ccccc2)oc1C.
What is the InChIKey of 2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine?
The InChIKey is MNKARBURTHWQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9-10(2)18-13(16-9)17-12(14)15-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine?
2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine has a molecular weight of 244.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4,5-dimethyl-1,3-oxazol-2-yl)guanidine is sourced from PubChem (CID 134975457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).