3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one

C21H27N3O4 — CID 74330315

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H27N3O4/c1-16(17-4-5-18-19(13-17)28-15-27-18)12-20(25)24-10-8-22(9-11-24)14-21(26)23-6-2-3-7-23/h4-5,12-13H,2-3,6-11,14-15H2,1H3
InChIKeyQSPLXNMCBUHRBL-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.59
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one (PubChem CID 74330315) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one
PubChem CID74330315
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one
SMILESCC(=CC(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H27N3O4/c1-16(17-4-5-18-19(13-17)28-15-27-18)12-20(25)24-10-8-22(9-11-24)14-21(26)23-6-2-3-7-23/h4-5,12-13H,2-3,6-11,14-15H2,1H3
InChIKeyQSPLXNMCBUHRBL-UHFFFAOYSA-N
XLogP1.59
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 17480306
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
CID 148712456
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one;(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 163759026
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487618
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 10244953

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one (CID 74330315) is 3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one is CC(=CC(=O)N1CCN(CC(=O)N2CCCC2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one?
The InChIKey is QSPLXNMCBUHRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-16(17-4-5-18-19(13-17)28-15-27-18)12-20(25)24-10-8-22(9-11-24)14-21(26)23-6-2-3-7-23/h4-5,12-13H,2-3,6-11,14-15H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 385.46 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 74330315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).