1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone

C14H17NO3 — CID 5237226

IUPAC1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H17NO3/c1-10-4-6-15(7-5-10)14(16)11-2-3-12-13(8-11)18-9-17-12/h2-3,8,10H,4-7,9H2,1H3
InChIKeyNHLGLJRTKOZKDL-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.29
Rot. Bonds1

About 1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone

1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone (PubChem CID 5237226) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone
PubChem CID5237226
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H17NO3/c1-10-4-6-15(7-5-10)14(16)11-2-3-12-13(8-11)18-9-17-12/h2-3,8,10H,4-7,9H2,1H3
InChIKeyNHLGLJRTKOZKDL-UHFFFAOYSA-N
XLogP2.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone (CID 5237226) is 1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone?
The InChIKey is NHLGLJRTKOZKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-4-6-15(7-5-10)14(16)11-2-3-12-13(8-11)18-9-17-12/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone has a molecular weight of 247.29 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 5237226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).