[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C14H18N2O8 — CID 2438182

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOCCNC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O8/c1-21-5-4-15-13(17)8-24-14(18)9-6-11(22-2)12(23-3)7-10(9)16(19)20/h6-7H,4-5,8H2,1-3H3,(H,15,17)
InChIKeyAFQIZUFTWKLESD-UHFFFAOYSA-N
MW342.30 g/mol
LogP0.53
Rot. Bonds9

About [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 2438182) has the molecular formula C14H18N2O8 and a molecular weight of 342.30 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID2438182
Molecular FormulaC14H18N2O8
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOCCNC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O8/c1-21-5-4-15-13(17)8-24-14(18)9-6-11(22-2)12(23-3)7-10(9)16(19)20/h6-7H,4-5,8H2,1-3H3,(H,15,17)
InChIKeyAFQIZUFTWKLESD-UHFFFAOYSA-N
XLogP0.53
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350220
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7043380
[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2570393
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 8625879
[2-(2,4-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615470
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
[2-(2-methoxyethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504659
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615498
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7261632

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 2438182) is [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COCCNC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is AFQIZUFTWKLESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O8/c1-21-5-4-15-13(17)8-24-14(18)9-6-11(22-2)12(23-3)7-10(9)16(19)20/h6-7H,4-5,8H2,1-3H3,(H,15,17).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 342.30 g/mol, XLogP of 0.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 2438182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).