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

C22H30BN3O2 — CID 11143376

IUPAC1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
SMILESCC1(C)OB(c2ccccc2CN2CCN(c3ccccn3)CC2)OC1(C)C
InChIInChI=1S/C22H30BN3O2/c1-21(2)22(3,4)28-23(27-21)19-10-6-5-9-18(19)17-25-13-15-26(16-14-25)20-11-7-8-12-24-20/h5-12H,13-17H2,1-4H3
InChIKeyGKYQNVNKOYDBPB-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.70
Rot. Bonds4

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

1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (PubChem CID 11143376) has the molecular formula C22H30BN3O2 and a molecular weight of 379.31 g/mol. Its IUPAC name is 1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
PubChem CID11143376
Molecular FormulaC22H30BN3O2
Molecular Weight379.31 g/mol
Exact Mass379.24
IUPAC Name1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
SMILESCC1(C)OB(c2ccccc2CN2CCN(c3ccccn3)CC2)OC1(C)C
InChIInChI=1S/C22H30BN3O2/c1-21(2)22(3,4)28-23(27-21)19-10-6-5-9-18(19)17-25-13-15-26(16-14-25)20-11-7-8-12-24-20/h5-12H,13-17H2,1-4H3
InChIKeyGKYQNVNKOYDBPB-UHFFFAOYSA-N
XLogP2.70
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 17451460
1-[(2-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 44756170
1-[(2-methyloxiran-2-yl)methyl]-4-pyridin-2-ylpiperazine
CID 87852437
1-[(5-bromofuran-2-yl)methyl]-4-pyridin-2-ylpiperazine
CID 764380
4-chloro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]aniline
CID 79557493
2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 165340663
1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
CID 61288555
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-pyridin-2-ylpiperazine
CID 30982079
1-pyridin-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 791258
8-chloro-7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 146025660
2,3-dichloro-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenol
CID 142099057
4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]morpholine
CID 13345110

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The IUPAC name of 1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (CID 11143376) is 1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The canonical SMILES for 1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is CC1(C)OB(c2ccccc2CN2CCN(c3ccccn3)CC2)OC1(C)C.
What is the InChIKey of 1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The InChIKey is GKYQNVNKOYDBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BN3O2/c1-21(2)22(3,4)28-23(27-21)19-10-6-5-9-18(19)17-25-13-15-26(16-14-25)20-11-7-8-12-24-20/h5-12H,13-17H2,1-4H3.
What are the key properties of 1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine has a molecular weight of 379.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is sourced from PubChem (CID 11143376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).