1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone

C21H23ClN2O3 — CID 8591474

IUPAC1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)cc1
InChIInChI=1S/C21H23ClN2O3/c1-15(25)16-2-4-20(5-3-16)24-8-6-23(7-9-24)12-17-10-19(22)11-18-13-26-14-27-21(17)18/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeyHNOWTKKUVARTFA-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.73
Rot. Bonds4

About 1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 8591474) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone
PubChem CID8591474
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)cc1
InChIInChI=1S/C21H23ClN2O3/c1-15(25)16-2-4-20(5-3-16)24-8-6-23(7-9-24)12-17-10-19(22)11-18-13-26-14-27-21(17)18/h2-5,10-11H,6-9,12-14H2,1H3
InChIKeyHNOWTKKUVARTFA-UHFFFAOYSA-N
XLogP3.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone with MolForge

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Related Compounds

4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-ethylpiperazine-1-carboxamide
CID 86912375
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)piperazine
CID 17482114
(2R)-2-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 31689095
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 37459118
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1379354
1-[4-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1376472
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985876
1-[4-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1378287

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone (CID 8591474) is 1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(Cc3cc(Cl)cc4c3OCOC4)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is HNOWTKKUVARTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-15(25)16-2-4-20(5-3-16)24-8-6-23(7-9-24)12-17-10-19(22)11-18-13-26-14-27-21(17)18/h2-5,10-11H,6-9,12-14H2,1H3.
What are the key properties of 1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 386.88 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 8591474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).