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

C16H22N2O3 — CID 63635151

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1(C)C
InChIInChI=1S/C16H22N2O3/c1-16(2)10-18(7-6-17(16)3)9-13(19)12-4-5-14-15(8-12)21-11-20-14/h4-5,8H,6-7,9-11H2,1-3H3
InChIKeyDPKBJMJIDODTOO-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.62
Rot. Bonds3

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

1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone (PubChem CID 63635151) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
PubChem CID63635151
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1(C)C
InChIInChI=1S/C16H22N2O3/c1-16(2)10-18(7-6-17(16)3)9-13(19)12-4-5-14-15(8-12)21-11-20-14/h4-5,8H,6-7,9-11H2,1-3H3
InChIKeyDPKBJMJIDODTOO-UHFFFAOYSA-N
XLogP1.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635500
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
1-(4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63633759
1-(3-bromo-4-methoxyphenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634797
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 3238991
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110368732
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-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80580043

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone (CID 63635151) is 1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1(C)C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The InChIKey is DPKBJMJIDODTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2)10-18(7-6-17(16)3)9-13(19)12-4-5-14-15(8-12)21-11-20-14/h4-5,8H,6-7,9-11H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone has a molecular weight of 290.36 g/mol, XLogP of 1.62, 3 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-(3,3,4-trimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 63635151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).