[4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid

C14H23BN2O3 — CID 63634672

IUPAC[4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid
SMILESCC1CN(CCOc2ccc(B(O)O)cc2)CCN1C
InChIInChI=1S/C14H23BN2O3/c1-12-11-17(8-7-16(12)2)9-10-20-14-5-3-13(4-6-14)15(18)19/h3-6,12,18-19H,7-11H2,1-2H3
InChIKeyNACJFZRRMJCANV-UHFFFAOYSA-N
MW278.16 g/mol
LogP-0.62
Rot. Bonds5

About [4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid

[4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid (PubChem CID 63634672) has the molecular formula C14H23BN2O3 and a molecular weight of 278.16 g/mol. Its IUPAC name is [4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid
PubChem CID63634672
Molecular FormulaC14H23BN2O3
Molecular Weight278.16 g/mol
Exact Mass278.18
IUPAC Name[4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid
SMILESCC1CN(CCOc2ccc(B(O)O)cc2)CCN1C
InChIInChI=1S/C14H23BN2O3/c1-12-11-17(8-7-16(12)2)9-10-20-14-5-3-13(4-6-14)15(18)19/h3-6,12,18-19H,7-11H2,1-2H3
InChIKeyNACJFZRRMJCANV-UHFFFAOYSA-N
XLogP-0.62
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid
CID 63164732
[4-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]phenyl]boronic acid
CID 63972546
(2R)-1-(2-methoxyethyl)-4-[2-(4-methoxyphenoxy)ethyl]-2-methylpiperazine
CID 95350389
[4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 63159556
CID 177034078
CID 177034078
[4-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 107394501
4-[2-(4-ethyl-3-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 63610370
2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol
CID 82979285
[4-(3-morpholin-4-ylpropoxy)phenyl]boronic acid
CID 67361956
2-(3,4-dimethylpiperazin-1-yl)-1-(4-ethoxyphenyl)ethanol
CID 63634863
[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid
CID 79183713
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine
CID 2182296

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid (CID 63634672) is [4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid is CC1CN(CCOc2ccc(B(O)O)cc2)CCN1C.
What is the InChIKey of [4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid?
The InChIKey is NACJFZRRMJCANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O3/c1-12-11-17(8-7-16(12)2)9-10-20-14-5-3-13(4-6-14)15(18)19/h3-6,12,18-19H,7-11H2,1-2H3.
What are the key properties of [4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid?
[4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid has a molecular weight of 278.16 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 63634672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).