2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone

C21H23NO4 — CID 126474709

IUPAC2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)OCc2ccccc2O3)cc1
InChIInChI=1S/C21H23NO4/c1-24-18-8-6-16(7-9-18)14-20(23)22-12-10-21(11-13-22)25-15-17-4-2-3-5-19(17)26-21/h2-9H,10-15H2,1H3
InChIKeyUUISFDFSOMKOSP-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.17
Rot. Bonds3

About 2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone

2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone (PubChem CID 126474709) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone
PubChem CID126474709
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)OCc2ccccc2O3)cc1
InChIInChI=1S/C21H23NO4/c1-24-18-8-6-16(7-9-18)14-20(23)22-12-10-21(11-13-22)25-15-17-4-2-3-5-19(17)26-21/h2-9H,10-15H2,1H3
InChIKeyUUISFDFSOMKOSP-UHFFFAOYSA-N
XLogP3.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone (CID 126474709) is 2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone is COc1ccc(CC(=O)N2CCC3(CC2)OCc2ccccc2O3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone?
The InChIKey is UUISFDFSOMKOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-24-18-8-6-16(7-9-18)14-20(23)22-12-10-21(11-13-22)25-15-17-4-2-3-5-19(17)26-21/h2-9H,10-15H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone?
2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone has a molecular weight of 353.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylethanone is sourced from PubChem (CID 126474709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).