4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C12H14N6O3 — CID 44662339

IUPAC4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1ccc(/C=N/N=C(/N)c2nonc2N)c(OC)c1
InChIInChI=1S/C12H14N6O3/c1-19-8-4-3-7(9(5-8)20-2)6-15-16-11(13)10-12(14)18-21-17-10/h3-6H,1-2H3,(H2,13,16)(H2,14,18)/b15-6+
InChIKeyTXUZKWNIYLMYLP-GIDUJCDVSA-N
MW290.28 g/mol
LogP0.41
Rot. Bonds5

About 4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 44662339) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID44662339
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1ccc(/C=N/N=C(/N)c2nonc2N)c(OC)c1
InChIInChI=1S/C12H14N6O3/c1-19-8-4-3-7(9(5-8)20-2)6-15-16-11(13)10-12(14)18-21-17-10/h3-6H,1-2H3,(H2,13,16)(H2,14,18)/b15-6+
InChIKeyTXUZKWNIYLMYLP-GIDUJCDVSA-N
XLogP0.41
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 44662339) is 4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is COc1ccc(/C=N/N=C(/N)c2nonc2N)c(OC)c1.
What is the InChIKey of 4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is TXUZKWNIYLMYLP-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-19-8-4-3-7(9(5-8)20-2)6-15-16-11(13)10-12(14)18-21-17-10/h3-6H,1-2H3,(H2,13,16)(H2,14,18)/b15-6+.
What are the key properties of 4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 290.28 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 44662339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).