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

C16H26BN3O2 — CID 53415979

IUPAC1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCN1CCNC(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1
InChIInChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)12-6-7-18-13(10-12)14-11-20(5)9-8-19-14/h6-7,10,14,19H,8-9,11H2,1-5H3
InChIKeyOAXPTXFYGAZJID-UHFFFAOYSA-N
MW303.21 g/mol
LogP0.96
Rot. Bonds2

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

1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 53415979) has the molecular formula C16H26BN3O2 and a molecular weight of 303.21 g/mol. Its IUPAC name is 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
PubChem CID53415979
Molecular FormulaC16H26BN3O2
Molecular Weight303.21 g/mol
Exact Mass303.21
IUPAC Name1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCN1CCNC(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1
InChIInChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)12-6-7-18-13(10-12)14-11-20(5)9-8-19-14/h6-7,10,14,19H,8-9,11H2,1-5H3
InChIKeyOAXPTXFYGAZJID-UHFFFAOYSA-N
XLogP0.96
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-pyrrolidin-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 99905930
[(2S)-4-methylpiperazin-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 99738265
2-piperidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 76848408
4-methyl-2-(4-methylpiperazin-2-yl)-6-pyridin-4-ylpyrimidine
CID 116895618
(3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836707
2-(oxan-4-ylmethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydrochloride
CID 90156342
4-(5-bromothiophen-2-yl)-2-(4-methylpiperazin-2-yl)pyrimidine
CID 116901866
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 140816111
4-methyl-2-(4-methylpiperazin-2-yl)-6-phenylpyrimidine
CID 116895613
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 176731232

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The IUPAC name of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 53415979) is 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is CN1CCNC(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1.
What is the InChIKey of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The InChIKey is OAXPTXFYGAZJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)12-6-7-18-13(10-12)14-11-20(5)9-8-19-14/h6-7,10,14,19H,8-9,11H2,1-5H3.
What are the key properties of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine has a molecular weight of 303.21 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is sourced from PubChem (CID 53415979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).