2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide

C13H16N6O3 — CID 12004874

IUPAC2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CO/N=C(\N)c2nonc2N)cc1C
InChIInChI=1S/C13H16N6O3/c1-7-3-4-9(5-8(7)2)16-10(20)6-21-18-12(14)11-13(15)19-22-17-11/h3-5H,6H2,1-2H3,(H2,14,18)(H2,15,19)(H,16,20)
InChIKeyXYMWABMBRKSZOK-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.54
Rot. Bonds5

About 2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide

2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide (PubChem CID 12004874) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide
PubChem CID12004874
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Name2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CO/N=C(\N)c2nonc2N)cc1C
InChIInChI=1S/C13H16N6O3/c1-7-3-4-9(5-8(7)2)16-10(20)6-21-18-12(14)11-13(15)19-22-17-11/h3-5H,6H2,1-2H3,(H2,14,18)(H2,15,19)(H,16,20)
InChIKeyXYMWABMBRKSZOK-UHFFFAOYSA-N
XLogP0.54
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[(Z)-[amino-[4-(pyridin-3-ylmethoxy)phenyl]methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide
CID 99085781
4-amino-N-(3,4-dimethoxyphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 17085500
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
2-[(Z)-(1-amino-3-methylbutylidene)amino]oxy-N-(3-chloro-4-methylphenyl)acetamide
CID 47075164
2-[(E)-[amino-(1-methylpyrazol-4-yl)methylidene]amino]oxy-N-(4-methylphenyl)acetamide
CID 60524992
2-[(E)-[amino-(2-methoxyphenyl)methylidene]amino]oxy-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 51924820
ethyl N-[2-(3,4-dimethylanilino)-2-oxoethyl]carbamate
CID 47187195
2-[(E)-[amino(phenyl)methylidene]amino]oxy-N-(3,5-dimethylphenyl)acetamide
CID 7613256
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619062
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide (CID 12004874) is 2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CO/N=C(\N)c2nonc2N)cc1C.
What is the InChIKey of 2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is XYMWABMBRKSZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-7-3-4-9(5-8(7)2)16-10(20)6-21-18-12(14)11-13(15)19-22-17-11/h3-5H,6H2,1-2H3,(H2,14,18)(H2,15,19)(H,16,20).
What are the key properties of 2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide?
2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 304.31 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino]oxy-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 12004874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).