[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate

C19H19NO5 — CID 56666835

IUPAC[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate
SMILESCCOC(=O)CN(COC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-2-24-17(21)13-20(18(22)15-9-5-3-6-10-15)14-25-19(23)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3
InChIKeyJAORSERGGCGHKG-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.51
Rot. Bonds7

About [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate

[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate (PubChem CID 56666835) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate.

Molecular Properties

Compound Name[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate
PubChem CID56666835
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate
SMILESCCOC(=O)CN(COC(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-2-24-17(21)13-20(18(22)15-9-5-3-6-10-15)14-25-19(23)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3
InChIKeyJAORSERGGCGHKG-UHFFFAOYSA-N
XLogP2.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate?
The IUPAC name of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate (CID 56666835) is [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate.
What is the SMILES notation for [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate?
The canonical SMILES for [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate is CCOC(=O)CN(COC(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate?
The InChIKey is JAORSERGGCGHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-2-24-17(21)13-20(18(22)15-9-5-3-6-10-15)14-25-19(23)16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3.
What are the key properties of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate?
[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate has a molecular weight of 341.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate is sourced from PubChem (CID 56666835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).