2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol

C16H28BN3O2 — CID 143810157

IUPAC2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol
SMILESCB(OC(C)(C)C(C)(C)O)c1ccnc(N2CCNCC2)c1
InChIInChI=1S/C16H28BN3O2/c1-15(2,21)16(3,4)22-17(5)13-6-7-19-14(12-13)20-10-8-18-9-11-20/h6-7,12,18,21H,8-11H2,1-5H3
InChIKeyYSWUSMYYVIXIIT-UHFFFAOYSA-N
MW305.23 g/mol
LogP0.89
Rot. Bonds5

About 2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol

2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol (PubChem CID 143810157) has the molecular formula C16H28BN3O2 and a molecular weight of 305.23 g/mol. Its IUPAC name is 2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol
PubChem CID143810157
Molecular FormulaC16H28BN3O2
Molecular Weight305.23 g/mol
Exact Mass305.23
IUPAC Name2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol
SMILESCB(OC(C)(C)C(C)(C)O)c1ccnc(N2CCNCC2)c1
InChIInChI=1S/C16H28BN3O2/c1-15(2,21)16(3,4)22-17(5)13-6-7-19-14(12-13)20-10-8-18-9-11-20/h6-7,12,18,21H,8-11H2,1-5H3
InChIKeyYSWUSMYYVIXIIT-UHFFFAOYSA-N
XLogP0.89
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(2-Pyridyl)piperazine
CID 94459
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 2756555
4-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl)morpholine
CID 2795363
2-Aminopyridine-4-boronic acid pinacol ester
CID 45785707
N-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)acetamide
CID 49760417
1-(3-Methyl-2-pyridinyl)piperazine
CID 2760057
1-(4-Methylpyridin-2-yl)piperazine
CID 2760058
2-(Piperazin-1-yl)pyridine-5-boronic acid, pinacol ester
CID 16217946
2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
CID 2769537
1-Methyl-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine
CID 2769618
1-(5-Methyl-2-pyridinyl)piperazine
CID 11480779
2-(1-Piperaziny) pyridine-4-boronic acid pinacol ester
CID 16217948

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol?
The IUPAC name of 2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol (CID 143810157) is 2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol.
What is the SMILES notation for 2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol?
The canonical SMILES for 2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol is CB(OC(C)(C)C(C)(C)O)c1ccnc(N2CCNCC2)c1.
What is the InChIKey of 2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol?
The InChIKey is YSWUSMYYVIXIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BN3O2/c1-15(2,21)16(3,4)22-17(5)13-6-7-19-14(12-13)20-10-8-18-9-11-20/h6-7,12,18,21H,8-11H2,1-5H3.
What are the key properties of 2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol?
2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol has a molecular weight of 305.23 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3-[methyl-(2-piperazin-1-yl-4-pyridinyl)boranyl]oxybutan-2-ol is sourced from PubChem (CID 143810157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).