[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

C16H21N3O6 — CID 8569856

IUPAC[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)OCC(=O)NCC(=O)N(C)C)cc1
InChIInChI=1S/C16H21N3O6/c1-19(2)15(21)9-17-14(20)10-24-16(22)11-25-18-8-12-4-6-13(23-3)7-5-12/h4-8H,9-11H2,1-3H3,(H,17,20)/b18-8-
InChIKeyNBUQVGAQFCKHQV-LSCVHKIXSA-N
MW351.36 g/mol
LogP-0.21
Rot. Bonds9

About [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 8569856) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
PubChem CID8569856
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)OCC(=O)NCC(=O)N(C)C)cc1
InChIInChI=1S/C16H21N3O6/c1-19(2)15(21)9-17-14(20)10-24-16(22)11-25-18-8-12-4-6-13(23-3)7-5-12/h4-8H,9-11H2,1-3H3,(H,17,20)/b18-8-
InChIKeyNBUQVGAQFCKHQV-LSCVHKIXSA-N
XLogP-0.21
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(N-methylanilino)-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42901512
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926147
2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-N',N'-dimethylacetohydrazide
CID 9163888
[2-(2-acetylanilino)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925856
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926110
phenacyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926169
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-methoxyphenyl)methylideneamino]oxyacetate
CID 2384762
N-[(4-methoxyphenyl)methyl]-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705410
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 9018336
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926175
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926176
(2,6-dichlorophenyl)methyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926002

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (CID 8569856) is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.
What is the SMILES notation for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The canonical SMILES for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is COc1ccc(/C=N\OCC(=O)OCC(=O)NCC(=O)N(C)C)cc1.
What is the InChIKey of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The InChIKey is NBUQVGAQFCKHQV-LSCVHKIXSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-19(2)15(21)9-17-14(20)10-24-16(22)11-25-18-8-12-4-6-13(23-3)7-5-12/h4-8H,9-11H2,1-3H3,(H,17,20)/b18-8-.
What are the key properties of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 351.36 g/mol, XLogP of -0.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 8569856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).