[2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C20H17N3O7 — CID 2404497

IUPAC[2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1
InChIInChI=1S/C20H17N3O7/c24-16(21-11-13-5-2-1-3-6-13)12-30-17(25)9-10-22-19(26)14-7-4-8-15(23(28)29)18(14)20(22)27/h1-8H,9-12H2,(H,21,24)
InChIKeyNIYIRZIBOQQXDT-UHFFFAOYSA-N
MW411.37 g/mol
LogP1.44
Rot. Bonds8

About [2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

[2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2404497) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2404497
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1
InChIInChI=1S/C20H17N3O7/c24-16(21-11-13-5-2-1-3-6-13)12-30-17(25)9-10-22-19(26)14-7-4-8-15(23(28)29)18(14)20(22)27/h1-8H,9-12H2,(H,21,24)
InChIKeyNIYIRZIBOQQXDT-UHFFFAOYSA-N
XLogP1.44
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 2404497) is [2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NIYIRZIBOQQXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c24-16(21-11-13-5-2-1-3-6-13)12-30-17(25)9-10-22-19(26)14-7-4-8-15(23(28)29)18(14)20(22)27/h1-8H,9-12H2,(H,21,24).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
[2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 411.37 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2404497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).