1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine

C23H37BN2O3 — CID 175297799

IUPAC1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C23H37BN2O3/c1-17-15-19(24-28-22(3,4)23(5,6)29-24)16-18(2)21(17)26-11-9-25(10-12-26)20-7-13-27-14-8-20/h15-16,20H,7-14H2,1-6H3
InChIKeyIEMIVKCNHFIKNM-UHFFFAOYSA-N
MW400.37 g/mol
LogP2.90
Rot. Bonds3

About 1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine

1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine (PubChem CID 175297799) has the molecular formula C23H37BN2O3 and a molecular weight of 400.37 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine.

Molecular Properties

Compound Name1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine
PubChem CID175297799
Molecular FormulaC23H37BN2O3
Molecular Weight400.37 g/mol
Exact Mass400.29
IUPAC Name1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C23H37BN2O3/c1-17-15-19(24-28-22(3,4)23(5,6)29-24)16-18(2)21(17)26-11-9-25(10-12-26)20-7-13-27-14-8-20/h15-16,20H,7-14H2,1-6H3
InChIKeyIEMIVKCNHFIKNM-UHFFFAOYSA-N
XLogP2.90
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 52.90
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

tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
1-methyl-4-[2-methyl-6-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 155777364
4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]cyclobutyl]morpholine
CID 168984962
3-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 174095079
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
[2-fluoro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
CID 171905624
2,4-dimethoxy-6-[4-(oxan-4-yl)piperazin-1-yl]-1,3,5-triazine
CID 50956205

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine?
The IUPAC name of 1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine (CID 175297799) is 1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine.
What is the SMILES notation for 1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine?
The canonical SMILES for 1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine?
The InChIKey is IEMIVKCNHFIKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BN2O3/c1-17-15-19(24-28-22(3,4)23(5,6)29-24)16-18(2)21(17)26-11-9-25(10-12-26)20-7-13-27-14-8-20/h15-16,20H,7-14H2,1-6H3.
What are the key properties of 1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine?
1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine has a molecular weight of 400.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine is sourced from PubChem (CID 175297799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).