ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate

C20H23N3O5 — CID 17154983

IUPACethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCNC(=O)C1CC(=O)OCCc1ccccc1
InChIInChI=1S/C20H23N3O5/c1-2-27-20(26)16(13-21)14-23-10-9-22-19(25)17(23)12-18(24)28-11-8-15-6-4-3-5-7-15/h3-7,14,17H,2,8-12H2,1H3,(H,22,25)/b16-14+
InChIKeyGDTZDUUFFSLXSC-JQIJEIRASA-N
MW385.42 g/mol
LogP0.93
Rot. Bonds8

About ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate (PubChem CID 17154983) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate
PubChem CID17154983
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Nameethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCNC(=O)C1CC(=O)OCCc1ccccc1
InChIInChI=1S/C20H23N3O5/c1-2-27-20(26)16(13-21)14-23-10-9-22-19(25)17(23)12-18(24)28-11-8-15-6-4-3-5-7-15/h3-7,14,17H,2,8-12H2,1H3,(H,22,25)/b16-14+
InChIKeyGDTZDUUFFSLXSC-JQIJEIRASA-N
XLogP0.93
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate (CID 17154983) is ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/N1CCNC(=O)C1CC(=O)OCCc1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate?
The InChIKey is GDTZDUUFFSLXSC-JQIJEIRASA-N. The full InChI is InChI=1S/C20H23N3O5/c1-2-27-20(26)16(13-21)14-23-10-9-22-19(25)17(23)12-18(24)28-11-8-15-6-4-3-5-7-15/h3-7,14,17H,2,8-12H2,1H3,(H,22,25)/b16-14+.
What are the key properties of ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate has a molecular weight of 385.42 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazin-1-yl]prop-2-enoate is sourced from PubChem (CID 17154983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).