2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid

C19H35BN2O5 — CID 175523136

IUPAC2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid
SMILESCC(C)(O)C(C)(C)O.CC(C)N1CCN(c2ccc(OB(O)O)cc2)CC1
InChIInChI=1S/C13H21BN2O3.C6H14O2/c1-11(2)15-7-9-16(10-8-15)12-3-5-13(6-4-12)19-14(17)18;1-5(2,7)6(3,4)8/h3-6,11,17-18H,7-10H2,1-2H3;7-8H,1-4H3
InChIKeyIDBNQRDVRWIBKL-UHFFFAOYSA-N
MW382.31 g/mol
LogP1.09
Rot. Bonds5

About 2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid

2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid (PubChem CID 175523136) has the molecular formula C19H35BN2O5 and a molecular weight of 382.31 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid
PubChem CID175523136
Molecular FormulaC19H35BN2O5
Molecular Weight382.31 g/mol
Exact Mass382.26
IUPAC Name2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid
SMILESCC(C)(O)C(C)(C)O.CC(C)N1CCN(c2ccc(OB(O)O)cc2)CC1
InChIInChI=1S/C13H21BN2O3.C6H14O2/c1-11(2)15-7-9-16(10-8-15)12-3-5-13(6-4-12)19-14(17)18;1-5(2,7)6(3,4)8/h3-6,11,17-18H,7-10H2,1-2H3;7-8H,1-4H3
InChIKeyIDBNQRDVRWIBKL-UHFFFAOYSA-N
XLogP1.09
TPSA96.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-propan-2-ylpiperazin-1-yl)phenyl]borinic acid
CID 131700797
(4-piperazin-1-ylphenoxy)boronic acid
CID 162076095
2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid
CID 175564646
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
(2S)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461848
methyl 4-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 69129778
1-(4-ethenylphenyl)-4-propan-2-ylpiperazine
CID 141311274
4-[4-(4-propan-2-ylpiperazin-1-yl)anilino]butan-1-ol
CID 112721082
[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785030
1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]cyclopropan-1-amine
CID 117403011
[4-[7-methoxy-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-3,4-dihydronaphthalen-2-yl]phenyl]boronic acid;hydrochloride
CID 171637490
5-bromo-3-[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]pyrazin-2-amine
CID 59251944

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid (CID 175523136) is 2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid is CC(C)(O)C(C)(C)O.CC(C)N1CCN(c2ccc(OB(O)O)cc2)CC1.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid?
The InChIKey is IDBNQRDVRWIBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O3.C6H14O2/c1-11(2)15-7-9-16(10-8-15)12-3-5-13(6-4-12)19-14(17)18;1-5(2,7)6(3,4)8/h3-6,11,17-18H,7-10H2,1-2H3;7-8H,1-4H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid?
2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid has a molecular weight of 382.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;[4-(4-propan-2-ylpiperazin-1-yl)phenoxy]boronic acid is sourced from PubChem (CID 175523136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).