1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone

C17H26BN3O3 — CID 58412363

IUPAC1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C17H26BN3O3/c1-13(22)20-6-8-21(9-7-20)15-10-14(11-19-12-15)18-23-16(2,3)17(4,5)24-18/h10-12H,6-9H2,1-5H3
InChIKeyAFGNGEILOWYDOZ-UHFFFAOYSA-N
MW331.22 g/mol
LogP1.05
Rot. Bonds2

About 1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone

1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 58412363) has the molecular formula C17H26BN3O3 and a molecular weight of 331.22 g/mol. Its IUPAC name is 1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID58412363
Molecular FormulaC17H26BN3O3
Molecular Weight331.22 g/mol
Exact Mass331.21
IUPAC Name1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C17H26BN3O3/c1-13(22)20-6-8-21(9-7-20)15-10-14(11-19-12-15)18-23-16(2,3)17(4,5)24-18/h10-12H,6-9H2,1-5H3
InChIKeyAFGNGEILOWYDOZ-UHFFFAOYSA-N
XLogP1.05
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone 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-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone (CID 58412363) is 1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1.
What is the InChIKey of 1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is AFGNGEILOWYDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BN3O3/c1-13(22)20-6-8-21(9-7-20)15-10-14(11-19-12-15)18-23-16(2,3)17(4,5)24-18/h10-12H,6-9H2,1-5H3.
What are the key properties of 1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 331.22 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58412363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).