[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

C19H19ClN2O6 — CID 9388212

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN2O6/c1-2-27-17-8-5-14(11-16(17)22(25)26)19(24)28-12-18(23)21-10-9-13-3-6-15(20)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,21,23)
InChIKeyOPGPKGNIWAYUKA-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.16
Rot. Bonds9

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9388212) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID9388212
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN2O6/c1-2-27-17-8-5-14(11-16(17)22(25)26)19(24)28-12-18(23)21-10-9-13-3-6-15(20)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,21,23)
InChIKeyOPGPKGNIWAYUKA-UHFFFAOYSA-N
XLogP3.16
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561758
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-ethoxy-3-nitrobenzoate
CID 9390015
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781616
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-methyl-4-nitrobenzoate
CID 9199295
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262499
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (CID 9388212) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is OPGPKGNIWAYUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-2-27-17-8-5-14(11-16(17)22(25)26)19(24)28-12-18(23)21-10-9-13-3-6-15(20)7-4-13/h3-8,11H,2,9-10,12H2,1H3,(H,21,23).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 406.82 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9388212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).