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

C17H20N4O3 — CID 51079851

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1cnnc1C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H20N4O3/c1-20-11-18-19-16(20)13-3-2-6-21(10-13)17(22)12-4-5-14-15(9-12)24-8-7-23-14/h4-5,9,11,13H,2-3,6-8,10H2,1H3
InChIKeyFUIVRBYGCGEVLS-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.61
Rot. Bonds2

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

2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 51079851) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID51079851
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCn1cnnc1C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H20N4O3/c1-20-11-18-19-16(20)13-3-2-6-21(10-13)17(22)12-4-5-14-15(9-12)24-8-7-23-14/h4-5,9,11,13H,2-3,6-8,10H2,1H3
InChIKeyFUIVRBYGCGEVLS-UHFFFAOYSA-N
XLogP1.61
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 51079851) is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cn1cnnc1C1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is FUIVRBYGCGEVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20-11-18-19-16(20)13-3-2-6-21(10-13)17(22)12-4-5-14-15(9-12)24-8-7-23-14/h4-5,9,11,13H,2-3,6-8,10H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 328.37 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 51079851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).