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

C18H21N3O3 — CID 95158590

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCC[C@@H](n2cccn2)C1
InChIInChI=1S/C18H21N3O3/c22-18(12-14-4-5-16-17(11-14)24-10-9-23-16)20-7-1-3-15(13-20)21-8-2-6-19-21/h2,4-6,8,11,15H,1,3,7,9-10,12-13H2/t15-/m1/s1
InChIKeyIYPHUGDIWYXGOE-OAHLLOKOSA-N
MW327.38 g/mol
LogP2.06
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone (PubChem CID 95158590) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
PubChem CID95158590
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCC[C@@H](n2cccn2)C1
InChIInChI=1S/C18H21N3O3/c22-18(12-14-4-5-16-17(11-14)24-10-9-23-16)20-7-1-3-15(13-20)21-8-2-6-19-21/h2,4-6,8,11,15H,1,3,7,9-10,12-13H2/t15-/m1/s1
InChIKeyIYPHUGDIWYXGOE-OAHLLOKOSA-N
XLogP2.06
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95272362
1,3-benzodioxol-5-yl-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158283
2-(6-methyl-3-pyridinyl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
CID 95283301
2-(5-methylthiophen-2-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
CID 95273424
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94178064
N-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044266
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95332362
3-[2-oxo-2-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 95281683
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
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-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
CID 127300785

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone (CID 95158590) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCCO2)N1CCC[C@@H](n2cccn2)C1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone?
The InChIKey is IYPHUGDIWYXGOE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(12-14-4-5-16-17(11-14)24-10-9-23-16)20-7-1-3-15(13-20)21-8-2-6-19-21/h2,4-6,8,11,15H,1,3,7,9-10,12-13H2/t15-/m1/s1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone has a molecular weight of 327.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone is sourced from PubChem (CID 95158590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).