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

C23H32BN3O2 — CID 68935188

IUPAC1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine
SMILESCN1CCN(Cc2cccc(-c3cncc(B4OC(C)(C)C(C)(C)O4)c3)c2)CC1
InChIInChI=1S/C23H32BN3O2/c1-22(2)23(3,4)29-24(28-22)21-14-20(15-25-16-21)19-8-6-7-18(13-19)17-27-11-9-26(5)10-12-27/h6-8,13-16H,9-12,17H2,1-5H3
InChIKeyDIYRFLRTEGJRIM-UHFFFAOYSA-N
MW393.34 g/mol
LogP2.80
Rot. Bonds4

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

1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine (PubChem CID 68935188) has the molecular formula C23H32BN3O2 and a molecular weight of 393.34 g/mol. Its IUPAC name is 1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine
PubChem CID68935188
Molecular FormulaC23H32BN3O2
Molecular Weight393.34 g/mol
Exact Mass393.26
IUPAC Name1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine
SMILESCN1CCN(Cc2cccc(-c3cncc(B4OC(C)(C)C(C)(C)O4)c3)c2)CC1
InChIInChI=1S/C23H32BN3O2/c1-22(2)23(3,4)29-24(28-22)21-14-20(15-25-16-21)19-8-6-7-18(13-19)17-27-11-9-26(5)10-12-27/h6-8,13-16H,9-12,17H2,1-5H3
InChIKeyDIYRFLRTEGJRIM-UHFFFAOYSA-N
XLogP2.80
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.80
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

N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine
CID 68793134
1-[[5-(3-chlorophenyl)-3-pyridinyl]methyl]-4-methylpiperazine
CID 42851810
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine
CID 68790367
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68932738
2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
CID 113249412
2-amino-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 126675392
1-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 169422713
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
4-[(5-bromo-3-pyridinyl)methyl]morpholine;4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]morpholine
CID 158944484
3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 175811221

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine?
The IUPAC name of 1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine (CID 68935188) is 1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine?
The canonical SMILES for 1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine is CN1CCN(Cc2cccc(-c3cncc(B4OC(C)(C)C(C)(C)O4)c3)c2)CC1.
What is the InChIKey of 1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine?
The InChIKey is DIYRFLRTEGJRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BN3O2/c1-22(2)23(3,4)29-24(28-22)21-14-20(15-25-16-21)19-8-6-7-18(13-19)17-27-11-9-26(5)10-12-27/h6-8,13-16H,9-12,17H2,1-5H3.
What are the key properties of 1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine?
1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine has a molecular weight of 393.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine is sourced from PubChem (CID 68935188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).