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

C14H22BN3O2 — CID 151601197

IUPAC1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCC1OB(c2ccnc(N3CCNCC3)c2)OC1(C)C
InChIInChI=1S/C14H22BN3O2/c1-11-14(2,3)20-15(19-11)12-4-5-17-13(10-12)18-8-6-16-7-9-18/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyQKNDRDPLCWJSQM-UHFFFAOYSA-N
MW275.16 g/mol
LogP0.40
Rot. Bonds2

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

1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 151601197) has the molecular formula C14H22BN3O2 and a molecular weight of 275.16 g/mol. Its IUPAC name is 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
PubChem CID151601197
Molecular FormulaC14H22BN3O2
Molecular Weight275.16 g/mol
Exact Mass275.18
IUPAC Name1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCC1OB(c2ccnc(N3CCNCC3)c2)OC1(C)C
InChIInChI=1S/C14H22BN3O2/c1-11-14(2,3)20-15(19-11)12-4-5-17-13(10-12)18-8-6-16-7-9-18/h4-5,10-11,16H,6-9H2,1-3H3
InChIKeyQKNDRDPLCWJSQM-UHFFFAOYSA-N
XLogP0.40
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 50.40
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

ethane;3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 144746462
4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane
CID 158406399
2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143480311
ethane;1-(4-ethenyl-2-pyridinyl)piperazine
CID 142364779
1-[4-(1H-pyrazol-5-yl)-2-pyridinyl]piperazine
CID 105486911
1-(4-ethynyl-2-pyridinyl)piperazine
CID 131627287
N-methyl-3-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145069362
4-bromo-2-chloropyridine;2-chloro-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyridine;piperidine;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane
CID 161351990
1-[4-(4-chlorophenyl)-2-pyridinyl]piperazine
CID 171059987
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate
CID 129319352
(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-piperidin-1-yl-4-piperidin-4-ylpyridine
CID 165348950

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 151601197) is 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is CC1OB(c2ccnc(N3CCNCC3)c2)OC1(C)C.
What is the InChIKey of 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The InChIKey is QKNDRDPLCWJSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BN3O2/c1-11-14(2,3)20-15(19-11)12-4-5-17-13(10-12)18-8-6-16-7-9-18/h4-5,10-11,16H,6-9H2,1-3H3.
What are the key properties of 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine has a molecular weight of 275.16 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is sourced from PubChem (CID 151601197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).