1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine

C18H28BClN2O3 — CID 171791427

IUPAC1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine
SMILESCC1(C)OB(c2ccc(OCCN3CCNCC3)cc2Cl)OC1(C)C
InChIInChI=1S/C18H28BClN2O3/c1-17(2)18(3,4)25-19(24-17)15-6-5-14(13-16(15)20)23-12-11-22-9-7-21-8-10-22/h5-6,13,21H,7-12H2,1-4H3
InChIKeyCYIAGRREZRQENS-UHFFFAOYSA-N
MW366.70 g/mol
LogP1.92
Rot. Bonds5

About 1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine

1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine (PubChem CID 171791427) has the molecular formula C18H28BClN2O3 and a molecular weight of 366.70 g/mol. Its IUPAC name is 1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine
PubChem CID171791427
Molecular FormulaC18H28BClN2O3
Molecular Weight366.70 g/mol
Exact Mass366.19
IUPAC Name1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine
SMILESCC1(C)OB(c2ccc(OCCN3CCNCC3)cc2Cl)OC1(C)C
InChIInChI=1S/C18H28BClN2O3/c1-17(2)18(3,4)25-19(24-17)15-6-5-14(13-16(15)20)23-12-11-22-9-7-21-8-10-22/h5-6,13,21H,7-12H2,1-4H3
InChIKeyCYIAGRREZRQENS-UHFFFAOYSA-N
XLogP1.92
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.70
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine?
The IUPAC name of 1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine (CID 171791427) is 1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine.
What is the SMILES notation for 1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine?
The canonical SMILES for 1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine is CC1(C)OB(c2ccc(OCCN3CCNCC3)cc2Cl)OC1(C)C.
What is the InChIKey of 1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine?
The InChIKey is CYIAGRREZRQENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BClN2O3/c1-17(2)18(3,4)25-19(24-17)15-6-5-14(13-16(15)20)23-12-11-22-9-7-21-8-10-22/h5-6,13,21H,7-12H2,1-4H3.
What are the key properties of 1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine?
1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine has a molecular weight of 366.70 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine is sourced from PubChem (CID 171791427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).