2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone

C16H22N2O3 — CID 124590253

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCCO3)C[C@@H](C)N1
InChIInChI=1S/C16H22N2O3/c1-11-9-18(10-12(2)17-11)16(19)8-13-3-4-14-15(7-13)21-6-5-20-14/h3-4,7,11-12,17H,5-6,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyHMMYDUGONDLCJZ-VXGBXAGGSA-N
MW290.36 g/mol
LogP1.21
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 124590253) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
PubChem CID124590253
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCCO3)C[C@@H](C)N1
InChIInChI=1S/C16H22N2O3/c1-11-9-18(10-12(2)17-11)16(19)8-13-3-4-14-15(7-13)21-6-5-20-14/h3-4,7,11-12,17H,5-6,8-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyHMMYDUGONDLCJZ-VXGBXAGGSA-N
XLogP1.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 110629176
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
1-(3,5-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 63861899
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
2-(3,4-dichlorophenyl)-1-[(3R,5S)-3,5-dimethyl-1,4-diazepan-1-yl]ethanone
CID 143445652
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110609295
2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone
CID 169422033
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174732
N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044266
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323507

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone (CID 124590253) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCCO3)C[C@@H](C)N1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is HMMYDUGONDLCJZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-9-18(10-12(2)17-11)16(19)8-13-3-4-14-15(7-13)21-6-5-20-14/h3-4,7,11-12,17H,5-6,8-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 290.36 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 124590253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).