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

C22H37BN2O4 — CID 140882045

IUPAC1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCCOC(CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1)OCC
InChIInChI=1S/C22H37BN2O4/c1-7-26-20(27-8-2)17-24-13-15-25(16-14-24)19-11-9-18(10-12-19)23-28-21(3,4)22(5,6)29-23/h9-12,20H,7-8,13-17H2,1-6H3
InChIKeyORJHVYZWVBOGEV-UHFFFAOYSA-N
MW404.36 g/mol
LogP2.51
Rot. Bonds8

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

1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (PubChem CID 140882045) has the molecular formula C22H37BN2O4 and a molecular weight of 404.36 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
PubChem CID140882045
Molecular FormulaC22H37BN2O4
Molecular Weight404.36 g/mol
Exact Mass404.28
IUPAC Name1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCCOC(CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1)OCC
InChIInChI=1S/C22H37BN2O4/c1-7-26-20(27-8-2)17-24-13-15-25(16-14-24)19-11-9-18(10-12-19)23-28-21(3,4)22(5,6)29-23/h9-12,20H,7-8,13-17H2,1-6H3
InChIKeyORJHVYZWVBOGEV-UHFFFAOYSA-N
XLogP2.51
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The IUPAC name of 1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (CID 140882045) is 1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The canonical SMILES for 1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is CCOC(CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The InChIKey is ORJHVYZWVBOGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BN2O4/c1-7-26-20(27-8-2)17-24-13-15-25(16-14-24)19-11-9-18(10-12-19)23-28-21(3,4)22(5,6)29-23/h9-12,20H,7-8,13-17H2,1-6H3.
What are the key properties of 1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine has a molecular weight of 404.36 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is sourced from PubChem (CID 140882045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).