(2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone

C14H17NO3 — CID 11701530

IUPAC(2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone
SMILESCC1Oc2ccc(C(=O)N3CCCCC3)cc2O1
InChIInChI=1S/C14H17NO3/c1-10-17-12-6-5-11(9-13(12)18-10)14(16)15-7-3-2-4-8-15/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyOEMVEOMWRFMYRY-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.43
Rot. Bonds1

About (2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone

(2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone (PubChem CID 11701530) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone
PubChem CID11701530
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone
SMILESCC1Oc2ccc(C(=O)N3CCCCC3)cc2O1
InChIInChI=1S/C14H17NO3/c1-10-17-12-6-5-11(9-13(12)18-10)14(16)15-7-3-2-4-8-15/h5-6,9-10H,2-4,7-8H2,1H3
InChIKeyOEMVEOMWRFMYRY-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
[3-(3-methylpiperidine-1-carbonyl)phenyl]-piperidin-1-ylmethanone
CID 109052035
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
benzo[f][1,3]benzodioxol-6-yl(piperidin-1-yl)methanone
CID 90681776
6-(4-acetyl-1,4-diazepane-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 110805560

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone?
The IUPAC name of (2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone (CID 11701530) is (2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone is CC1Oc2ccc(C(=O)N3CCCCC3)cc2O1.
What is the InChIKey of (2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone?
The InChIKey is OEMVEOMWRFMYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-17-12-6-5-11(9-13(12)18-10)14(16)15-7-3-2-4-8-15/h5-6,9-10H,2-4,7-8H2,1H3.
What are the key properties of (2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone?
(2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone has a molecular weight of 247.29 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 11701530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).