1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine

C11H20N4O — CID 119115431

IUPAC1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1cc(C)no1
InChIInChI=1S/C11H20N4O/c1-5-8(2)14-11(12-4)13-7-10-6-9(3)15-16-10/h6,8H,5,7H2,1-4H3,(H2,12,13,14)
InChIKeyZZFZKCOIVGLQKW-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.45
Rot. Bonds4

About 1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine

1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 119115431) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID119115431
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1cc(C)no1
InChIInChI=1S/C11H20N4O/c1-5-8(2)14-11(12-4)13-7-10-6-9(3)15-16-10/h6,8H,5,7H2,1-4H3,(H2,12,13,14)
InChIKeyZZFZKCOIVGLQKW-UHFFFAOYSA-N
XLogP1.45
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.45
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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Related Compounds

1,2-dimethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 130969421
1-cyclopropyl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119114659
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111782437
1-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119141589
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119140615
3-chloro-2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]propanamide
CID 62726666
3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoylamino]butanoic acid
CID 81069651
2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[1-(1-phenylethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 119149886
1-ethyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 53017228
2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 95930427
3-methyl-5-(2-methylbutyl)-1,2-oxazole
CID 89112070
1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine
CID 119115433

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine (CID 119115431) is 1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine is CCC(C)N/C(=N\C)NCc1cc(C)no1.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is ZZFZKCOIVGLQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-5-8(2)14-11(12-4)13-7-10-6-9(3)15-16-10/h6,8H,5,7H2,1-4H3,(H2,12,13,14).
What are the key properties of 1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine?
1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 224.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 119115431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).