ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate

C17H23NO5 — CID 13300084

IUPACethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C17H23NO5/c1-3-22-16(20)11-10-15(19)18(13-17(21)23-4-2)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
InChIKeyGIOPHLGQJCNFBA-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.92
Rot. Bonds9

About ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate

ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate (PubChem CID 13300084) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate
PubChem CID13300084
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nameethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C17H23NO5/c1-3-22-16(20)11-10-15(19)18(13-17(21)23-4-2)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
InChIKeyGIOPHLGQJCNFBA-UHFFFAOYSA-N
XLogP1.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate (CID 13300084) is ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CC(=O)OCC)Cc1ccccc1.
What is the InChIKey of ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate?
The InChIKey is GIOPHLGQJCNFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-22-16(20)11-10-15(19)18(13-17(21)23-4-2)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3.
What are the key properties of ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate?
ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate has a molecular weight of 321.37 g/mol, XLogP of 1.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 13300084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).