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

C19H29BN2O2 — CID 58486288

IUPAC1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine
SMILESCN1CCN(c2ccc(/C=C/B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C19H29BN2O2/c1-18(2)19(3,4)24-20(23-18)11-10-16-6-8-17(9-7-16)22-14-12-21(5)13-15-22/h6-11H,12-15H2,1-5H3/b11-10+
InChIKeyZQJAGYQZKKFDEF-ZHACJKMWSA-N
MW328.26 g/mol
LogP3.08
Rot. Bonds3

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

1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine (PubChem CID 58486288) has the molecular formula C19H29BN2O2 and a molecular weight of 328.26 g/mol. Its IUPAC name is 1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine
PubChem CID58486288
Molecular FormulaC19H29BN2O2
Molecular Weight328.26 g/mol
Exact Mass328.23
IUPAC Name1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine
SMILESCN1CCN(c2ccc(/C=C/B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C19H29BN2O2/c1-18(2)19(3,4)24-20(23-18)11-10-16-6-8-17(9-7-16)22-14-12-21(5)13-15-22/h6-11H,12-15H2,1-5H3/b11-10+
InChIKeyZQJAGYQZKKFDEF-ZHACJKMWSA-N
XLogP3.08
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 53.08
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-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine?
The IUPAC name of 1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine (CID 58486288) is 1-methyl-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-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine?
The canonical SMILES for 1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine is CN1CCN(c2ccc(/C=C/B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine?
The InChIKey is ZQJAGYQZKKFDEF-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H29BN2O2/c1-18(2)19(3,4)24-20(23-18)11-10-16-6-8-17(9-7-16)22-14-12-21(5)13-15-22/h6-11H,12-15H2,1-5H3/b11-10+.
What are the key properties of 1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine?
1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine has a molecular weight of 328.26 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine is sourced from PubChem (CID 58486288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).