[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate

C19H20N2O6 — CID 9008510

IUPAC[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C19H20N2O6/c1-13-3-8-17(14(2)11-13)26-10-9-20-18(22)12-27-19(23)15-4-6-16(7-5-15)21(24)25/h3-8,11H,9-10,12H2,1-2H3,(H,20,22)
InChIKeyNFXUSMXPHQTVBZ-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.56
Rot. Bonds8

About [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 9008510) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID9008510
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESCc1ccc(OCCNC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C19H20N2O6/c1-13-3-8-17(14(2)11-13)26-10-9-20-18(22)12-27-19(23)15-4-6-16(7-5-15)21(24)25/h3-8,11H,9-10,12H2,1-2H3,(H,20,22)
InChIKeyNFXUSMXPHQTVBZ-UHFFFAOYSA-N
XLogP2.56
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201972
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 9008322
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079295
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8648147
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581441
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8653004
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 9203133
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 9009190
N-(2-methoxyethyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 2072497
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200279
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-methylbenzoate
CID 9018182
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate (CID 9008510) is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate is Cc1ccc(OCCNC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is NFXUSMXPHQTVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-13-3-8-17(14(2)11-13)26-10-9-20-18(22)12-27-19(23)15-4-6-16(7-5-15)21(24)25/h3-8,11H,9-10,12H2,1-2H3,(H,20,22).
What are the key properties of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 372.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 9008510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).