(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid

C17H29BN2O3 — CID 131676341

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid
SMILESCN1CCN(c2cccc(B(O)OC(C)(C)C(C)(C)O)c2)CC1
InChIInChI=1S/C17H29BN2O3/c1-16(2,21)17(3,4)23-18(22)14-7-6-8-15(13-14)20-11-9-19(5)10-12-20/h6-8,13,21-22H,9-12H2,1-5H3
InChIKeyOUHNMEYPZNHMGC-UHFFFAOYSA-N
MW320.24 g/mol
LogP0.69
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid (PubChem CID 131676341) has the molecular formula C17H29BN2O3 and a molecular weight of 320.24 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid
PubChem CID131676341
Molecular FormulaC17H29BN2O3
Molecular Weight320.24 g/mol
Exact Mass320.23
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid
SMILESCN1CCN(c2cccc(B(O)OC(C)(C)C(C)(C)O)c2)CC1
InChIInChI=1S/C17H29BN2O3/c1-16(2,21)17(3,4)23-18(22)14-7-6-8-15(13-14)20-11-9-19(5)10-12-20/h6-8,13,21-22H,9-12H2,1-5H3
InChIKeyOUHNMEYPZNHMGC-UHFFFAOYSA-N
XLogP0.69
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-methylpiperazin-1-yl)phenyl]borinic acid
CID 52987825
(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68674197
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)borinic acid
CID 91828015
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]borinic acid
CID 131700797
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(2-methyl-1,3-benzothiazol-6-yl)borinic acid
CID 90175238
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(2-methylmorpholin-4-yl)phenyl]borinic acid
CID 67008420
(3,5-difluoro-4-hydroxyphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 67256624
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)borinic acid
CID 52911307
[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844386
2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117442861
3-methyl-3-[3-(4-methylpiperazin-1-yl)phenyl]butanoic acid
CID 117442851
1-(3-ethenylphenyl)-4-methylpiperazine
CID 123546085

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid (CID 131676341) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid is CN1CCN(c2cccc(B(O)OC(C)(C)C(C)(C)O)c2)CC1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid?
The InChIKey is OUHNMEYPZNHMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O3/c1-16(2,21)17(3,4)23-18(22)14-7-6-8-15(13-14)20-11-9-19(5)10-12-20/h6-8,13,21-22H,9-12H2,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid has a molecular weight of 320.24 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-(4-methylpiperazin-1-yl)phenyl]borinic acid is sourced from PubChem (CID 131676341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).