3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one

C20H26N2O3 — CID 103598334

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C20H26N2O3/c23-20(22-11-3-4-17(15-22)21-9-1-2-10-21)8-6-16-5-7-18-19(14-16)25-13-12-24-18/h5-8,14,17H,1-4,9-13,15H2
InChIKeyANTPRAXJVFRCNX-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.56
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 103598334) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID103598334
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C20H26N2O3/c23-20(22-11-3-4-17(15-22)21-9-1-2-10-21)8-6-16-5-7-18-19(14-16)25-13-12-24-18/h5-8,14,17H,1-4,9-13,15H2
InChIKeyANTPRAXJVFRCNX-UHFFFAOYSA-N
XLogP2.56
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
methyl 4-[(E)-3-oxo-3-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-1-enyl]benzoate
CID 95341212
methyl 1-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754986
(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
(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 98513021
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 43010826
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 126775355

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one (CID 103598334) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCCO2)N1CCCC(N2CCCC2)C1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is ANTPRAXJVFRCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-20(22-11-3-4-17(15-22)21-9-1-2-10-21)8-6-16-5-7-18-19(14-16)25-13-12-24-18/h5-8,14,17H,1-4,9-13,15H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 342.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 103598334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).