2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone

C18H19N3O4 — CID 91627697

IUPAC2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCC(Oc2cccnn2)C1
InChIInChI=1S/C18H19N3O4/c22-18(10-13-5-6-15-16(9-13)24-12-23-15)21-8-2-3-14(11-21)25-17-4-1-7-19-20-17/h1,4-7,9,14H,2-3,8,10-12H2
InChIKeySNMLSCSOXIKRFW-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.82
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone

2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone (PubChem CID 91627697) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone
PubChem CID91627697
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCC(Oc2cccnn2)C1
InChIInChI=1S/C18H19N3O4/c22-18(10-13-5-6-15-16(9-13)24-12-23-15)21-8-2-3-14(11-21)25-17-4-1-7-19-20-17/h1,4-7,9,14H,2-3,8,10-12H2
InChIKeySNMLSCSOXIKRFW-UHFFFAOYSA-N
XLogP1.82
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone (CID 91627697) is 2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCCC(Oc2cccnn2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone?
The InChIKey is SNMLSCSOXIKRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(10-13-5-6-15-16(9-13)24-12-23-15)21-8-2-3-14(11-21)25-17-4-1-7-19-20-17/h1,4-7,9,14H,2-3,8,10-12H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone?
2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone has a molecular weight of 341.37 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(3-pyridazin-3-yloxypiperidin-1-yl)ethanone is sourced from PubChem (CID 91627697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).