2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone

C21H20N2O6 — CID 110368863

IUPAC2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O6/c24-16(14-1-3-17-19(9-14)28-12-26-17)11-22-5-7-23(8-6-22)21(25)15-2-4-18-20(10-15)29-13-27-18/h1-4,9-10H,5-8,11-13H2
InChIKeyRVIQMSKJIUMWNU-UHFFFAOYSA-N
MW396.40 g/mol
LogP1.78
Rot. Bonds4

About 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone (PubChem CID 110368863) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
PubChem CID110368863
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20N2O6/c24-16(14-1-3-17-19(9-14)28-12-26-17)11-22-5-7-23(8-6-22)21(25)15-2-4-18-20(10-15)29-13-27-18/h1-4,9-10H,5-8,11-13H2
InChIKeyRVIQMSKJIUMWNU-UHFFFAOYSA-N
XLogP1.78
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 110368754
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
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110397351
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110368853
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110368849
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110368732
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-N-benzylacetamide
CID 17441066

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone (CID 110368863) is 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone is O=C(CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
The InChIKey is RVIQMSKJIUMWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-16(14-1-3-17-19(9-14)28-12-26-17)11-22-5-7-23(8-6-22)21(25)15-2-4-18-20(10-15)29-13-27-18/h1-4,9-10H,5-8,11-13H2.
What are the key properties of 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone has a molecular weight of 396.40 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 110368863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).