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

C22H30BN3O2 — CID 44755167

IUPAC1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCC1(C)OB(c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)OC1(C)C
InChIInChI=1S/C22H30BN3O2/c1-21(2)22(3,4)28-23(27-21)19-10-11-20(24-16-19)26-14-12-25(13-15-26)17-18-8-6-5-7-9-18/h5-11,16H,12-15,17H2,1-4H3
InChIKeyAFNSMUFYAVDYMJ-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.70
Rot. Bonds4

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

1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 44755167) has the molecular formula C22H30BN3O2 and a molecular weight of 379.31 g/mol. Its IUPAC name is 1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
PubChem CID44755167
Molecular FormulaC22H30BN3O2
Molecular Weight379.31 g/mol
Exact Mass379.24
IUPAC Name1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
SMILESCC1(C)OB(c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)OC1(C)C
InChIInChI=1S/C22H30BN3O2/c1-21(2)22(3,4)28-23(27-21)19-10-11-20(24-16-19)26-14-12-25(13-15-26)17-18-8-6-5-7-9-18/h5-11,16H,12-15,17H2,1-4H3
InChIKeyAFNSMUFYAVDYMJ-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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The IUPAC name of 1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 44755167) is 1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is CC1(C)OB(c2ccc(N3CCN(Cc4ccccc4)CC3)nc2)OC1(C)C.
What is the InChIKey of 1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
The InChIKey is AFNSMUFYAVDYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BN3O2/c1-21(2)22(3,4)28-23(27-21)19-10-11-20(24-16-19)26-14-12-25(13-15-26)17-18-8-6-5-7-9-18/h5-11,16H,12-15,17H2,1-4H3.
What are the key properties of 1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?
1-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]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-benzyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is sourced from PubChem (CID 44755167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).