2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide

C12H14BrN7O3 — CID 6884699

IUPAC2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)Cn2nnc(N)n2)cc1Br
InChIInChI=1S/C12H14BrN7O3/c1-22-9-4-10(23-2)8(13)3-7(9)5-15-16-11(21)6-20-18-12(14)17-19-20/h3-5H,6H2,1-2H3,(H2,14,18)(H,16,21)/b15-5+
InChIKeyRYXJEVIJSXNOSX-PJQLUOCWSA-N
MW384.19 g/mol
LogP0.19
Rot. Bonds6

About 2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide

2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6884699) has the molecular formula C12H14BrN7O3 and a molecular weight of 384.19 g/mol. Its IUPAC name is 2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID6884699
Molecular FormulaC12H14BrN7O3
Molecular Weight384.19 g/mol
Exact Mass383.03
IUPAC Name2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)Cn2nnc(N)n2)cc1Br
InChIInChI=1S/C12H14BrN7O3/c1-22-9-4-10(23-2)8(13)3-7(9)5-15-16-11(21)6-20-18-12(14)17-19-20/h3-5H,6H2,1-2H3,(H2,14,18)(H,16,21)/b15-5+
InChIKeyRYXJEVIJSXNOSX-PJQLUOCWSA-N
XLogP0.19
TPSA129.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(5-aminotetrazol-2-yl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 5424503
2-(5-aminotetrazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 948256
2-(5-aminotetrazol-2-yl)-N-[(Z)-(2-methylphenyl)methylideneamino]acetamide
CID 5424495
2-(5-aminotetrazol-2-yl)-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 6884488
2-(5-aminotetrazol-2-yl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 948248
2-(5-aminotetrazol-2-yl)-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 948163
2-(benzotriazol-2-yl)-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 5454054
2-(5-aminotetrazol-2-yl)-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 947907
2-(5-aminotetrazol-1-yl)-N-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136776045
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 4086824
N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 98097976
2-(5-aminotetrazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137101904

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide (CID 6884699) is 2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(OC)c(/C=N/NC(=O)Cn2nnc(N)n2)cc1Br.
What is the InChIKey of 2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is RYXJEVIJSXNOSX-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H14BrN7O3/c1-22-9-4-10(23-2)8(13)3-7(9)5-15-16-11(21)6-20-18-12(14)17-19-20/h3-5H,6H2,1-2H3,(H2,14,18)(H,16,21)/b15-5+.
What are the key properties of 2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide?
2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 384.19 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminotetrazol-2-yl)-N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6884699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).