1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine

C21H33BN2O2 — CID 58486200

IUPAC1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine
SMILESCC(C)N1CCN(c2ccc(/C=C/B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C21H33BN2O2/c1-17(2)23-13-15-24(16-14-23)19-9-7-18(8-10-19)11-12-22-25-20(3,4)21(5,6)26-22/h7-12,17H,13-16H2,1-6H3/b12-11+
InChIKeyNHMVJASGKBZOMK-VAWYXSNFSA-N
MW356.32 g/mol
LogP3.86
Rot. Bonds4

About 1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine

1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine (PubChem CID 58486200) has the molecular formula C21H33BN2O2 and a molecular weight of 356.32 g/mol. Its IUPAC name is 1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine.

Molecular Properties

Compound Name1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine
PubChem CID58486200
Molecular FormulaC21H33BN2O2
Molecular Weight356.32 g/mol
Exact Mass356.26
IUPAC Name1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine
SMILESCC(C)N1CCN(c2ccc(/C=C/B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C21H33BN2O2/c1-17(2)23-13-15-24(16-14-23)19-9-7-18(8-10-19)11-12-22-25-20(3,4)21(5,6)26-22/h7-12,17H,13-16H2,1-6H3/b12-11+
InChIKeyNHMVJASGKBZOMK-VAWYXSNFSA-N
XLogP3.86
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine?
The IUPAC name of 1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine (CID 58486200) is 1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine.
What is the SMILES notation for 1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine?
The canonical SMILES for 1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine is CC(C)N1CCN(c2ccc(/C=C/B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of 1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine?
The InChIKey is NHMVJASGKBZOMK-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H33BN2O2/c1-17(2)23-13-15-24(16-14-23)19-9-7-18(8-10-19)11-12-22-25-20(3,4)21(5,6)26-22/h7-12,17H,13-16H2,1-6H3/b12-11+.
What are the key properties of 1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine?
1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine has a molecular weight of 356.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine is sourced from PubChem (CID 58486200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).