1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone

C20H22N2O3 — CID 120740907

IUPAC1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
SMILESCCc1ccc(C2CNCCN2C(=O)c2cccc3c2OCO3)cc1
InChIInChI=1S/C20H22N2O3/c1-2-14-6-8-15(9-7-14)17-12-21-10-11-22(17)20(23)16-4-3-5-18-19(16)25-13-24-18/h3-9,17,21H,2,10-13H2,1H3
InChIKeyRDKUSZUZCRMSHF-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.76
Rot. Bonds3

About 1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone

1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone (PubChem CID 120740907) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
PubChem CID120740907
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone
SMILESCCc1ccc(C2CNCCN2C(=O)c2cccc3c2OCO3)cc1
InChIInChI=1S/C20H22N2O3/c1-2-14-6-8-15(9-7-14)17-12-21-10-11-22(17)20(23)16-4-3-5-18-19(16)25-13-24-18/h3-9,17,21H,2,10-13H2,1H3
InChIKeyRDKUSZUZCRMSHF-UHFFFAOYSA-N
XLogP2.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-4-yl-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120878288
3-[2-(4-ethylphenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one;hydrochloride
CID 120740205
[2-(3-chlorophenyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 120802318
2,3-dihydro-1-benzofuran-2-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120740500
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031
5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 120741559
[2-(4-ethylphenyl)piperazin-1-yl]-(5-methylsulfanylfuran-2-yl)methanone;hydrochloride
CID 120741554
3-[2-(4-ethylphenyl)piperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 120740709
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]benzamide;hydrochloride
CID 120740508
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 120739990
[2-(4-ethylphenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone;hydrochloride
CID 120740764

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone (CID 120740907) is 1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone is CCc1ccc(C2CNCCN2C(=O)c2cccc3c2OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone?
The InChIKey is RDKUSZUZCRMSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-2-14-6-8-15(9-7-14)17-12-21-10-11-22(17)20(23)16-4-3-5-18-19(16)25-13-24-18/h3-9,17,21H,2,10-13H2,1H3.
What are the key properties of 1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone?
1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone has a molecular weight of 338.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[2-(4-ethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 120740907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).