ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate

C13H17NO3 — CID 595608

IUPACethyl 2-[benzyl(ethyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-14(12(15)13(16)17-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyIQUSFWVRWUAYRT-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.60
Rot. Bonds4

About ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate

ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate (PubChem CID 595608) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[benzyl(ethyl)amino]-2-oxoacetate
PubChem CID595608
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 2-[benzyl(ethyl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CC)Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-14(12(15)13(16)17-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyIQUSFWVRWUAYRT-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate (CID 595608) is ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate is CCOC(=O)C(=O)N(CC)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate?
The InChIKey is IQUSFWVRWUAYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-14(12(15)13(16)17-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate?
ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate has a molecular weight of 235.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl(ethyl)amino]-2-oxoacetate is sourced from PubChem (CID 595608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).