[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H22N2O6 — CID 55525771

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C18H22N2O6/c1-12(17(22)20-9-7-19(8-10-20)13(2)21)25-18(23)16-11-24-14-5-3-4-6-15(14)26-16/h3-6,12,16H,7-11H2,1-2H3
InChIKeyIFWCSNZZMZKNKL-UHFFFAOYSA-N
MW362.38 g/mol
LogP0.45
Rot. Bonds3

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 55525771) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID55525771
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C18H22N2O6/c1-12(17(22)20-9-7-19(8-10-20)13(2)21)25-18(23)16-11-24-14-5-3-4-6-15(14)26-16/h3-6,12,16H,7-11H2,1-2H3
InChIKeyIFWCSNZZMZKNKL-UHFFFAOYSA-N
XLogP0.45
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861710
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861886
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407029
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407027
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406871
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9371608
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407049
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406875

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 55525771) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(=O)N1CCN(C(=O)C(C)OC(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is IFWCSNZZMZKNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-12(17(22)20-9-7-19(8-10-20)13(2)21)25-18(23)16-11-24-14-5-3-4-6-15(14)26-16/h3-6,12,16H,7-11H2,1-2H3.
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 55525771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).