2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine

C20H30BN3O2 — CID 123397133

IUPAC2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine
SMILESCC1(C)OB(c2ccc(C3=NC(C4CCCCN4)NC3)cc2)OC1(C)C
InChIInChI=1S/C20H30BN3O2/c1-19(2)20(3,4)26-21(25-19)15-10-8-14(9-11-15)17-13-23-18(24-17)16-7-5-6-12-22-16/h8-11,16,18,22-23H,5-7,12-13H2,1-4H3
InChIKeyXMKMETARFNMCNK-UHFFFAOYSA-N
MW355.29 g/mol
LogP1.85
Rot. Bonds3

About 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine

2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine (PubChem CID 123397133) has the molecular formula C20H30BN3O2 and a molecular weight of 355.29 g/mol. Its IUPAC name is 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine.

Molecular Properties

Compound Name2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine
PubChem CID123397133
Molecular FormulaC20H30BN3O2
Molecular Weight355.29 g/mol
Exact Mass355.24
IUPAC Name2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine
SMILESCC1(C)OB(c2ccc(C3=NC(C4CCCCN4)NC3)cc2)OC1(C)C
InChIInChI=1S/C20H30BN3O2/c1-19(2)20(3,4)26-21(25-19)15-10-8-14(9-11-15)17-13-23-18(24-17)16-7-5-6-12-22-16/h8-11,16,18,22-23H,5-7,12-13H2,1-4H3
InChIKeyXMKMETARFNMCNK-UHFFFAOYSA-N
XLogP1.85
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine
CID 68791395
2-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 68792220
1-Methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 90026465
3-methyl-1-[3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]butan-1-one
CID 123465582
CID 123588137
CID 123588137
N-ethyl-2-imino-2-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 123942499
1-[2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperazine
CID 141040642
2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
CID 163503217
(3S)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 99738254
(3R)-1-methyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 99738255
(R)-2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine
CID 133059317
(S)-2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine
CID 133060458

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine?
The IUPAC name of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine (CID 123397133) is 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine.
What is the SMILES notation for 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine?
The canonical SMILES for 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine is CC1(C)OB(c2ccc(C3=NC(C4CCCCN4)NC3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine?
The InChIKey is XMKMETARFNMCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BN3O2/c1-19(2)20(3,4)26-21(25-19)15-10-8-14(9-11-15)17-13-23-18(24-17)16-7-5-6-12-22-16/h8-11,16,18,22-23H,5-7,12-13H2,1-4H3.
What are the key properties of 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine?
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine has a molecular weight of 355.29 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine is sourced from PubChem (CID 123397133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).