1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone

C17H17N3O3 — CID 2916912

IUPAC1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H17N3O3/c21-17(13-4-5-14-15(11-13)23-12-22-14)20-9-7-19(8-10-20)16-3-1-2-6-18-16/h1-6,11H,7-10,12H2
InChIKeyBWFUGBGUPBNWMF-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.77
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone

1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 2916912) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID2916912
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H17N3O3/c21-17(13-4-5-14-15(11-13)23-12-22-14)20-9-7-19(8-10-20)16-3-1-2-6-18-16/h1-6,11H,7-10,12H2
InChIKeyBWFUGBGUPBNWMF-UHFFFAOYSA-N
XLogP1.77
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 2916912) is 1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BWFUGBGUPBNWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-17(13-4-5-14-15(11-13)23-12-22-14)20-9-7-19(8-10-20)16-3-1-2-6-18-16/h1-6,11H,7-10,12H2.
What are the key properties of 1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 311.34 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 2916912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).