1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone

C20H20N2O4 — CID 110368836

IUPAC1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4/c23-17(16-6-7-18-19(12-16)26-14-25-18)13-21-8-10-22(11-9-21)20(24)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyXGENMVVZDDZFAI-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.06
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone

1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone (PubChem CID 110368836) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
PubChem CID110368836
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H20N2O4/c23-17(16-6-7-18-19(12-16)26-14-25-18)13-21-8-10-22(11-9-21)20(24)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyXGENMVVZDDZFAI-UHFFFAOYSA-N
XLogP2.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110368853
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
2-(4-benzoylpiperazin-1-yl)-1-phenylethanone
CID 3599210
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110397351
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 110368754
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110368849
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone (CID 110368836) is 1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone is O=C(CN1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone?
The InChIKey is XGENMVVZDDZFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-17(16-6-7-18-19(12-16)26-14-25-18)13-21-8-10-22(11-9-21)20(24)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone has a molecular weight of 352.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110368836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).