1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

C17H28BN3O2 — CID 131478542

IUPAC1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCCN1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1
InChIInChI=1S/C17H28BN3O2/c1-6-20-9-11-21(12-10-20)15-13-14(7-8-19-15)18-22-16(2,3)17(4,5)23-18/h7-8,13H,6,9-12H2,1-5H3
InChIKeyKORGSISKSQUJAS-UHFFFAOYSA-N
MW317.24 g/mol
LogP1.52
Rot. Bonds3

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

1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 131478542) has the molecular formula C17H28BN3O2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
PubChem CID131478542
Molecular FormulaC17H28BN3O2
Molecular Weight317.24 g/mol
Exact Mass317.23
IUPAC Name1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCCN1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1
InChIInChI=1S/C17H28BN3O2/c1-6-20-9-11-21(12-10-20)15-13-14(7-8-19-15)18-22-16(2,3)17(4,5)23-18/h7-8,13H,6,9-12H2,1-5H3
InChIKeyKORGSISKSQUJAS-UHFFFAOYSA-N
XLogP1.52
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The IUPAC name of 1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 131478542) is 1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is CCN1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CC1.
What is the InChIKey of 1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The InChIKey is KORGSISKSQUJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BN3O2/c1-6-20-9-11-21(12-10-20)15-13-14(7-8-19-15)18-22-16(2,3)17(4,5)23-18/h7-8,13H,6,9-12H2,1-5H3.
What are the key properties of 1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine has a molecular weight of 317.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is sourced from PubChem (CID 131478542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).