[amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium

C16H17N2O4+ — CID 4086386

IUPAC[amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium
SMILESCOc1ccc(C(N)=[NH+]OC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C16H16N2O4/c1-20-13-9-8-12(10-14(13)21-2)15(17)18-22-16(19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,17,18)/p+1
InChIKeyXPIYUHVGEXLSEI-UHFFFAOYSA-O
MW301.32 g/mol
LogP0.26
Rot. Bonds5

About [amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium

[amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium (PubChem CID 4086386) has the molecular formula C16H17N2O4+ and a molecular weight of 301.32 g/mol. Its IUPAC name is [amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium.

Molecular Properties

Compound Name[amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium
PubChem CID4086386
Molecular FormulaC16H17N2O4+
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name[amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium
SMILESCOc1ccc(C(N)=[NH+]OC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C16H16N2O4/c1-20-13-9-8-12(10-14(13)21-2)15(17)18-22-16(19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,17,18)/p+1
InChIKeyXPIYUHVGEXLSEI-UHFFFAOYSA-O
XLogP0.26
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-amino-2-(2-methoxyphenyl)ethylidene]-(3,4-dimethoxybenzoyl)oxyazanium
CID 4225617
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
3,4-dimethoxybenzoic acid;methanol
CID 144580050
N'-benzoyl-N-tert-butyl-3,4-dimethoxybenzohydrazide
CID 23276721
3,4-dimethoxy-N-sulfanylbenzamide
CID 71771275
methyl 3-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]benzoate
CID 17175462
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropyl] benzoate
CID 146169890
1-(3,4-dimethoxyphenyl)-3-(furan-2-yl)propane-1,3-dione
CID 43321207
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
1,2-dimethoxy-4-[(E)-1-phenylprop-1-enyl]benzene
CID 59021042
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338

Frequently Asked Questions

What is the IUPAC name of [amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium?
The IUPAC name of [amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium (CID 4086386) is [amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium.
What is the SMILES notation for [amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium?
The canonical SMILES for [amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium is COc1ccc(C(N)=[NH+]OC(=O)c2ccccc2)cc1OC.
What is the InChIKey of [amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium?
The InChIKey is XPIYUHVGEXLSEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N2O4/c1-20-13-9-8-12(10-14(13)21-2)15(17)18-22-16(19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,17,18)/p+1.
What are the key properties of [amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium?
[amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium has a molecular weight of 301.32 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3,4-dimethoxyphenyl)methylidene]-benzoyloxyazanium is sourced from PubChem (CID 4086386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).