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

C19H31BN2O3 — CID 53440265

IUPAC1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine
SMILESCN1CCN(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C19H31BN2O3/c1-18(2)19(3,4)25-20(24-18)16-6-8-17(9-7-16)23-15-14-22-12-10-21(5)11-13-22/h6-9H,10-15H2,1-5H3
InChIKeyWSCWCKAPDGWCOS-UHFFFAOYSA-N
MW346.28 g/mol
LogP1.61
Rot. Bonds5

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

1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine (PubChem CID 53440265) has the molecular formula C19H31BN2O3 and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine
PubChem CID53440265
Molecular FormulaC19H31BN2O3
Molecular Weight346.28 g/mol
Exact Mass346.24
IUPAC Name1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine
SMILESCN1CCN(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C19H31BN2O3/c1-18(2)19(3,4)25-20(24-18)16-6-8-17(9-7-16)23-15-14-22-12-10-21(5)11-13-22/h6-9H,10-15H2,1-5H3
InChIKeyWSCWCKAPDGWCOS-UHFFFAOYSA-N
XLogP1.61
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis(2-phenoxyethyl)piperazine
CID 95748
4-[2-(2-Phenoxyethoxy)ethyl]morpholine
CID 520427
4-(2-Morpholin-4-ylethoxy)benzeneboronic acid, pinacol ester
CID 4625910
4-(2-Phenoxyethyl)morpholine
CID 2840999
1-[2-[2-(4-Methoxyphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2269897
1-Methyl-4-(2-phenoxyethyl)piperazine
CID 574799
4-(2-Morpholinoethoxy)phenylboronic acid
CID 43145297
Piperazine, 1-(2-(2-(o-methoxyphenoxy)ethoxy)ethyl)-4-methyl-
CID 120397
Piperazine, 1-(2-(2-(2-(o-methoxyphenoxy)ethoxy)ethoxy)ethyl)-4-methyl-
CID 120455
2-(4-(2-Phenoxyethyl)-1-piperazinyl)ethanol
CID 12198067
4-(3-(Dimethylamino)propoxy)benzeneboronic acid, pinacol ester
CID 24229609
4-(2-(Dimethylamino)ethoxy)benzeneboronic acid, pinacol ester
CID 42598924

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine?
The IUPAC name of 1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine (CID 53440265) is 1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine is CN1CCN(CCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine?
The InChIKey is WSCWCKAPDGWCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O3/c1-18(2)19(3,4)25-20(24-18)16-6-8-17(9-7-16)23-15-14-22-12-10-21(5)11-13-22/h6-9H,10-15H2,1-5H3.
What are the key properties of 1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine?
1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine has a molecular weight of 346.28 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperazine is sourced from PubChem (CID 53440265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).