2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone

C19H20N2O3 — CID 110853146

IUPAC2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cc1cccc2c1OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-18(13-15-5-4-8-17-19(15)24-14-23-17)21-11-9-20(10-12-21)16-6-2-1-3-7-16/h1-8H,9-14H2
InChIKeyJSKVBXALLZRFSI-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.31
Rot. Bonds3

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

2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 110853146) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID110853146
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(Cc1cccc2c1OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-18(13-15-5-4-8-17-19(15)24-14-23-17)21-11-9-20(10-12-21)16-6-2-1-3-7-16/h1-8H,9-14H2
InChIKeyJSKVBXALLZRFSI-UHFFFAOYSA-N
XLogP2.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110854804
3-(1,3-benzodioxol-4-yl)-1-morpholin-4-ylpropan-1-one
CID 110849296
1-(4-phenylpiperazin-1-yl)-2-quinolin-8-ylethanone
CID 51320584
2-(1,3-benzodioxol-4-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110862145
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-4-carboxamide
CID 56502637
3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one
CID 110833385
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
(7-bromo-1,3-benzodioxol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 167956101
2-(1,3-benzodioxol-4-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110857070
2-(2,6-diethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002140
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 110853146) is 2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone is O=C(Cc1cccc2c1OCO2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is JSKVBXALLZRFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-18(13-15-5-4-8-17-19(15)24-14-23-17)21-11-9-20(10-12-21)16-6-2-1-3-7-16/h1-8H,9-14H2.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 324.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110853146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).