ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate

C18H26N2O5 — CID 100913860

IUPACethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate
SMILESCCOC(=O)CNC(=O)C(Nc1ccccc1C(=O)OCC)C(C)C
InChIInChI=1S/C18H26N2O5/c1-5-24-15(21)11-19-17(22)16(12(3)4)20-14-10-8-7-9-13(14)18(23)25-6-2/h7-10,12,16,20H,5-6,11H2,1-4H3,(H,19,22)
InChIKeyJPKAKKKKZAUCFJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.98
Rot. Bonds9

About ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate

ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate (PubChem CID 100913860) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate
PubChem CID100913860
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate
SMILESCCOC(=O)CNC(=O)C(Nc1ccccc1C(=O)OCC)C(C)C
InChIInChI=1S/C18H26N2O5/c1-5-24-15(21)11-19-17(22)16(12(3)4)20-14-10-8-7-9-13(14)18(23)25-6-2/h7-10,12,16,20H,5-6,11H2,1-4H3,(H,19,22)
InChIKeyJPKAKKKKZAUCFJ-UHFFFAOYSA-N
XLogP1.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate (CID 100913860) is ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate is CCOC(=O)CNC(=O)C(Nc1ccccc1C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate?
The InChIKey is JPKAKKKKZAUCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-5-24-15(21)11-19-17(22)16(12(3)4)20-14-10-8-7-9-13(14)18(23)25-6-2/h7-10,12,16,20H,5-6,11H2,1-4H3,(H,19,22).
What are the key properties of ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate?
ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate has a molecular weight of 350.42 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]benzoate is sourced from PubChem (CID 100913860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).