ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate

C20H28N2O6 — CID 6434395

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IUPACethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3/b7-6+
InChIKeyXDUOTWNXVDBCDY-VOTSOKGWSA-N
MW392.45 g/mol
LogP1.43
Rot. Bonds8

About ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate

ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate (PubChem CID 6434395) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate
PubChem CID6434395
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nameethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3/b7-6+
InChIKeyXDUOTWNXVDBCDY-VOTSOKGWSA-N
XLogP1.43
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Dihydropiplartine
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(E)-3-(3,4-dimethoxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
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2-[[3-(4-Hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]oxy]-N,N,N-trimethylethanaminium
CID 89287
(2E)-3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 763648
(2E)-3-(3,4-dimethoxyphenyl)-1-(4-methylpiperazinyl)prop-2-en-1-one
CID 912523
ethyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 2083658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate (CID 6434395) is ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate?
The InChIKey is XDUOTWNXVDBCDY-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3/b7-6+.
What are the key properties of ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate?
ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate has a molecular weight of 392.45 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 6434395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).