[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C20H22N2O6 — CID 46790248

IUPAC[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCCc1ccc(C(C)NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-3-15-8-10-16(11-9-15)14(2)21-19(23)12-28-20(24)13-27-18-7-5-4-6-17(18)22(25)26/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)
InChIKeyIGHSOVUADBMVDR-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.96
Rot. Bonds9

About [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 46790248) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID46790248
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESCCc1ccc(C(C)NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-3-15-8-10-16(11-9-15)14(2)21-19(23)12-28-20(24)13-27-18-7-5-4-6-17(18)22(25)26/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)
InChIKeyIGHSOVUADBMVDR-UHFFFAOYSA-N
XLogP2.96
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.96
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-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7789096
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788780
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7464180
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 2479585
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 8708170
2-(2-bromophenoxy)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 17326940
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272330
ethyl 2-[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7695014
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8911588
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 46790248) is [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is CCc1ccc(C(C)NC(=O)COC(=O)COc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is IGHSOVUADBMVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-3-15-8-10-16(11-9-15)14(2)21-19(23)12-28-20(24)13-27-18-7-5-4-6-17(18)22(25)26/h4-11,14H,3,12-13H2,1-2H3,(H,21,23).
What are the key properties of [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 386.40 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 46790248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).