1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone

C20H20ClNO3 — CID 126472083

IUPAC1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(Cl)cc3)ccc1O2
InChIInChI=1S/C20H20ClNO3/c1-14(23)22-10-8-20(9-11-22)24-13-17-12-16(4-7-19(17)25-20)15-2-5-18(21)6-3-15/h2-7,12H,8-11,13H2,1H3
InChIKeyXXAUEHUASNQEGB-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.25
Rot. Bonds1

About 1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone

1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone (PubChem CID 126472083) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
PubChem CID126472083
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(Cl)cc3)ccc1O2
InChIInChI=1S/C20H20ClNO3/c1-14(23)22-10-8-20(9-11-22)24-13-17-12-16(4-7-19(17)25-20)15-2-5-18(21)6-3-15/h2-7,12H,8-11,13H2,1H3
InChIKeyXXAUEHUASNQEGB-UHFFFAOYSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone (CID 126472083) is 1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CC1)OCc1cc(-c3ccc(Cl)cc3)ccc1O2.
What is the InChIKey of 1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
The InChIKey is XXAUEHUASNQEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-14(23)22-10-8-20(9-11-22)24-13-17-12-16(4-7-19(17)25-20)15-2-5-18(21)6-3-15/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone?
1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone has a molecular weight of 357.84 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 126472083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).