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

C16H26BN3O2 — CID 53338756

IUPAC1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine
SMILESCN1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)13-10-14(12-18-11-13)20-8-6-19(5)7-9-20/h10-12H,6-9H2,1-5H3
InChIKeyNJEASUPUINWVHW-UHFFFAOYSA-N
MW303.21 g/mol
LogP1.13
Rot. Bonds2

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

1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine (PubChem CID 53338756) has the molecular formula C16H26BN3O2 and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine
PubChem CID53338756
Molecular FormulaC16H26BN3O2
Molecular Weight303.21 g/mol
Exact Mass303.21
IUPAC Name1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine
SMILESCN1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)13-10-14(12-18-11-13)20-8-6-19(5)7-9-20/h10-12H,6-9H2,1-5H3
InChIKeyNJEASUPUINWVHW-UHFFFAOYSA-N
XLogP1.13
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 51.13
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-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine?
The IUPAC name of 1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine (CID 53338756) is 1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine.
What is the SMILES notation for 1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine?
The canonical SMILES for 1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine is CN1CCN(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1.
What is the InChIKey of 1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine?
The InChIKey is NJEASUPUINWVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)13-10-14(12-18-11-13)20-8-6-19(5)7-9-20/h10-12H,6-9H2,1-5H3.
What are the key properties of 1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine?
1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine has a molecular weight of 303.21 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazine is sourced from PubChem (CID 53338756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).