[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate

C19H20N2O6 — CID 2423420

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCOc1ccc(CCNC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O6/c1-26-16-8-6-14(7-9-16)10-11-20-18(22)13-27-19(23)12-15-4-2-3-5-17(15)21(24)25/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyYPJSGXRVMKFTLU-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.05
Rot. Bonds9

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 2423420) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID2423420
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESCOc1ccc(CCNC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O6/c1-26-16-8-6-14(7-9-16)10-11-20-18(22)13-27-19(23)12-15-4-2-3-5-17(15)21(24)25/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyYPJSGXRVMKFTLU-UHFFFAOYSA-N
XLogP2.05
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 2423420) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate is COc1ccc(CCNC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is YPJSGXRVMKFTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-26-16-8-6-14(7-9-16)10-11-20-18(22)13-27-19(23)12-15-4-2-3-5-17(15)21(24)25/h2-9H,10-13H2,1H3,(H,20,22).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 372.38 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 2423420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).