[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate

C18H18N2O7 — CID 9008322

IUPAC[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7/c1-25-15-4-2-3-5-16(15)26-11-10-19-17(21)12-27-18(22)13-6-8-14(9-7-13)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyOQIVCIKWSRFXSY-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.96
Rot. Bonds9

About [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate

[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 9008322) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID9008322
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O7/c1-25-15-4-2-3-5-16(15)26-11-10-19-17(21)12-27-18(22)13-6-8-14(9-7-13)20(23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyOQIVCIKWSRFXSY-UHFFFAOYSA-N
XLogP1.96
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-methylbenzoate
CID 9018182
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 9008510
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387139
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 9014536
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807895
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806743
cis-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230441
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927593
2-(2-ethoxyphenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8961000
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013762
N-(2-naphthalen-1-yloxyethyl)-2-(4-nitrophenoxy)acetamide
CID 19174635

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate (CID 9008322) is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate is COc1ccccc1OCCNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is OQIVCIKWSRFXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-25-15-4-2-3-5-16(15)26-11-10-19-17(21)12-27-18(22)13-6-8-14(9-7-13)20(23)24/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate?
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 374.35 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 9008322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).