2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone

C19H22N4O3 — CID 127300785

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C19H22N4O3/c24-19(13-14-3-4-16-17(12-14)26-11-10-25-16)23-8-5-15(6-9-23)21-18-2-1-7-20-22-18/h1-4,7,12,15H,5-6,8-11,13H2,(H,21,22)
InChIKeyIMFLNEFJMKSDCI-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.89
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone (PubChem CID 127300785) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
PubChem CID127300785
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCC(Nc2cccnn2)CC1
InChIInChI=1S/C19H22N4O3/c24-19(13-14-3-4-16-17(12-14)26-11-10-25-16)23-8-5-15(6-9-23)21-18-2-1-7-20-22-18/h1-4,7,12,15H,5-6,8-11,13H2,(H,21,22)
InChIKeyIMFLNEFJMKSDCI-UHFFFAOYSA-N
XLogP1.89
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 75405673
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone
CID 95313391
4-(methylamino)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one
CID 119879728
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
CID 95158590
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone
CID 127323032
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 30147887
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidine-1-carboxamide
CID 43766812
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 94486729
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone (CID 127300785) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCCO2)N1CCC(Nc2cccnn2)CC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone?
The InChIKey is IMFLNEFJMKSDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-19(13-14-3-4-16-17(12-14)26-11-10-25-16)23-8-5-15(6-9-23)21-18-2-1-7-20-22-18/h1-4,7,12,15H,5-6,8-11,13H2,(H,21,22).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone has a molecular weight of 354.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 127300785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).