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

C18H22N4O3 — CID 51079865

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCn1cnnc1C1CCCN(C(=O)Cc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H22N4O3/c1-21-12-19-20-18(21)14-3-2-6-22(11-14)17(23)10-13-4-5-15-16(9-13)25-8-7-24-15/h4-5,9,12,14H,2-3,6-8,10-11H2,1H3
InChIKeyWSECTXOFNJFXFK-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.53
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 51079865) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID51079865
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCn1cnnc1C1CCCN(C(=O)Cc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H22N4O3/c1-21-12-19-20-18(21)14-3-2-6-22(11-14)17(23)10-13-4-5-15-16(9-13)25-8-7-24-15/h4-5,9,12,14H,2-3,6-8,10-11H2,1H3
InChIKeyWSECTXOFNJFXFK-UHFFFAOYSA-N
XLogP1.53
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 51079865) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is Cn1cnnc1C1CCCN(C(=O)Cc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is WSECTXOFNJFXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21-12-19-20-18(21)14-3-2-6-22(11-14)17(23)10-13-4-5-15-16(9-13)25-8-7-24-15/h4-5,9,12,14H,2-3,6-8,10-11H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 342.40 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 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-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 51079865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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