[4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid

C16H26BNO3 — CID 63159556

IUPAC[4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
SMILESCCC1(C)CCN(CCOc2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C16H26BNO3/c1-3-16(2)8-10-18(11-9-16)12-13-21-15-6-4-14(5-7-15)17(19)20/h4-7,19-20H,3,8-13H2,1-2H3
InChIKeyCRQCEMSQURSOLB-UHFFFAOYSA-N
MW291.20 g/mol
LogP1.26
Rot. Bonds6

About [4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid

[4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid (PubChem CID 63159556) has the molecular formula C16H26BNO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is [4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
PubChem CID63159556
Molecular FormulaC16H26BNO3
Molecular Weight291.20 g/mol
Exact Mass291.20
IUPAC Name[4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
SMILESCCC1(C)CCN(CCOc2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C16H26BNO3/c1-3-16(2)8-10-18(11-9-16)12-13-21-15-6-4-14(5-7-15)17(19)20/h4-7,19-20H,3,8-13H2,1-2H3
InChIKeyCRQCEMSQURSOLB-UHFFFAOYSA-N
XLogP1.26
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid (CID 63159556) is [4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid is CCC1(C)CCN(CCOc2ccc(B(O)O)cc2)CC1.
What is the InChIKey of [4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid?
The InChIKey is CRQCEMSQURSOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3/c1-3-16(2)8-10-18(11-9-16)12-13-21-15-6-4-14(5-7-15)17(19)20/h4-7,19-20H,3,8-13H2,1-2H3.
What are the key properties of [4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid?
[4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid has a molecular weight of 291.20 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 63159556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).