ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate

C13H17NO3 — CID 68925382

IUPACethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1CCNC
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)12(15)11-7-5-4-6-10(11)8-9-14-2/h4-7,14H,3,8-9H2,1-2H3
InChIKeyLNWWDUBJLRRGID-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.19
Rot. Bonds6

About ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate

ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate (PubChem CID 68925382) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate
PubChem CID68925382
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1CCNC
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)12(15)11-7-5-4-6-10(11)8-9-14-2/h4-7,14H,3,8-9H2,1-2H3
InChIKeyLNWWDUBJLRRGID-UHFFFAOYSA-N
XLogP1.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate (CID 68925382) is ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccccc1CCNC.
What is the InChIKey of ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate?
The InChIKey is LNWWDUBJLRRGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-13(16)12(15)11-7-5-4-6-10(11)8-9-14-2/h4-7,14H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate?
ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate has a molecular weight of 235.28 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(methylamino)ethyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 68925382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).