[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C20H24N2O5 — CID 9110593

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C20H24N2O5/c1-3-14-26-18-7-4-17(5-8-18)6-9-20(25)27-15-19(24)22-12-10-21(11-13-22)16(2)23/h3-9H,1,10-15H2,2H3/b9-6+
InChIKeyWJPZNUJBKFDWCL-RMKNXTFCSA-N
MW372.42 g/mol
LogP1.50
Rot. Bonds7

About [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 9110593) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID9110593
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C20H24N2O5/c1-3-14-26-18-7-4-17(5-8-18)6-9-20(25)27-15-19(24)22-12-10-21(11-13-22)16(2)23/h3-9H,1,10-15H2,2H3/b9-6+
InChIKeyWJPZNUJBKFDWCL-RMKNXTFCSA-N
XLogP1.50
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 9110593) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is WJPZNUJBKFDWCL-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-3-14-26-18-7-4-17(5-8-18)6-9-20(25)27-15-19(24)22-12-10-21(11-13-22)16(2)23/h3-9H,1,10-15H2,2H3/b9-6+.
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 372.42 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9110593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).