1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone

C18H21N3O3 — CID 56779754

IUPAC1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
SMILESCCc1nccn1C1CCCN(C(=O)c2cccc3c2OCO3)C1
InChIInChI=1S/C18H21N3O3/c1-2-16-19-8-10-21(16)13-5-4-9-20(11-13)18(22)14-6-3-7-15-17(14)24-12-23-15/h3,6-8,10,13H,2,4-5,9,11-12H2,1H3
InChIKeyLYUPUASDYRPKAM-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.65
Rot. Bonds3

About 1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone

1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone (PubChem CID 56779754) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
PubChem CID56779754
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
SMILESCCc1nccn1C1CCCN(C(=O)c2cccc3c2OCO3)C1
InChIInChI=1S/C18H21N3O3/c1-2-16-19-8-10-21(16)13-5-4-9-20(11-13)18(22)14-6-3-7-15-17(14)24-12-23-15/h3,6-8,10,13H,2,4-5,9,11-12H2,1H3
InChIKeyLYUPUASDYRPKAM-UHFFFAOYSA-N
XLogP2.65
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone (CID 56779754) is 1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone is CCc1nccn1C1CCCN(C(=O)c2cccc3c2OCO3)C1.
What is the InChIKey of 1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is LYUPUASDYRPKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-16-19-8-10-21(16)13-5-4-9-20(11-13)18(22)14-6-3-7-15-17(14)24-12-23-15/h3,6-8,10,13H,2,4-5,9,11-12H2,1H3.
What are the key properties of 1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone?
1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-yl-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 56779754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).