ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate

C18H25NO4 — CID 89017134

IUPACethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate
SMILESC=C(CN(Cc1ccccc1)C(=O)CCC(=O)OCC)OCC
InChIInChI=1S/C18H25NO4/c1-4-22-15(3)13-19(14-16-9-7-6-8-10-16)17(20)11-12-18(21)23-5-2/h6-10H,3-5,11-14H2,1-2H3
InChIKeyRWKGPOHHJBSDGB-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.91
Rot. Bonds10

About ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate

ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate (PubChem CID 89017134) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate
PubChem CID89017134
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate
SMILESC=C(CN(Cc1ccccc1)C(=O)CCC(=O)OCC)OCC
InChIInChI=1S/C18H25NO4/c1-4-22-15(3)13-19(14-16-9-7-6-8-10-16)17(20)11-12-18(21)23-5-2/h6-10H,3-5,11-14H2,1-2H3
InChIKeyRWKGPOHHJBSDGB-UHFFFAOYSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate (CID 89017134) is ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate is C=C(CN(Cc1ccccc1)C(=O)CCC(=O)OCC)OCC.
What is the InChIKey of ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate?
The InChIKey is RWKGPOHHJBSDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-22-15(3)13-19(14-16-9-7-6-8-10-16)17(20)11-12-18(21)23-5-2/h6-10H,3-5,11-14H2,1-2H3.
What are the key properties of ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate?
ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate has a molecular weight of 319.40 g/mol, XLogP of 2.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate is sourced from PubChem (CID 89017134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).