[3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid

C16H26BNO3 — CID 63159555

IUPAC[3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
SMILESCCC1(C)CCN(CCOc2cccc(B(O)O)c2)CC1
InChIInChI=1S/C16H26BNO3/c1-3-16(2)7-9-18(10-8-16)11-12-21-15-6-4-5-14(13-15)17(19)20/h4-6,13,19-20H,3,7-12H2,1-2H3
InChIKeyURRCDGLFMZNALA-UHFFFAOYSA-N
MW291.20 g/mol
LogP1.26
Rot. Bonds6

About [3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid

[3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid (PubChem CID 63159555) has the molecular formula C16H26BNO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is [3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
PubChem CID63159555
Molecular FormulaC16H26BNO3
Molecular Weight291.20 g/mol
Exact Mass291.20
IUPAC Name[3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
SMILESCCC1(C)CCN(CCOc2cccc(B(O)O)c2)CC1
InChIInChI=1S/C16H26BNO3/c1-3-16(2)7-9-18(10-8-16)11-12-21-15-6-4-5-14(13-15)17(19)20/h4-6,13,19-20H,3,7-12H2,1-2H3
InChIKeyURRCDGLFMZNALA-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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Related Compounds

[4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 63159556
[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid
CID 79183713
(3-hexoxyphenyl)boronic acid
CID 43145336
3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 136550595
[3-[2-(2-propylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 83044828
1-ethyl-4-[2-(3-propoxyphenoxy)ethyl]piperazine
CID 2215919
1-[2-(3-chlorophenoxy)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126737
[3-[2-(2,4-dimethyl-1,4-diazepan-1-yl)ethoxy]phenyl]boronic acid
CID 114087203
[1-[2-(3-chlorophenoxy)ethyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120773591
[1-[2-(4-methoxyphenoxy)ethyl]-4-methylpiperidin-4-yl]methanamine
CID 107160736
[3-[2-(4-methyl-2-oxo-1-pyridinyl)ethoxy]phenyl]boronic acid
CID 62962131
3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid (CID 63159555) is [3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid is CCC1(C)CCN(CCOc2cccc(B(O)O)c2)CC1.
What is the InChIKey of [3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid?
The InChIKey is URRCDGLFMZNALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3/c1-3-16(2)7-9-18(10-8-16)11-12-21-15-6-4-5-14(13-15)17(19)20/h4-6,13,19-20H,3,7-12H2,1-2H3.
What are the key properties of [3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid?
[3-[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 [3-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 63159555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).