[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid

C15H25BN2O3 — CID 63635021

IUPAC[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid
SMILESCCN1CCN(Cc2ccc(OC)c(B(O)O)c2)CC1C
InChIInChI=1S/C15H25BN2O3/c1-4-18-8-7-17(10-12(18)2)11-13-5-6-15(21-3)14(9-13)16(19)20/h5-6,9,12,19-20H,4,7-8,10-11H2,1-3H3
InChIKeyPIVHAYPBRCYLOP-UHFFFAOYSA-N
MW292.19 g/mol
LogP-0.10
Rot. Bonds5

About [5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid

[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid (PubChem CID 63635021) has the molecular formula C15H25BN2O3 and a molecular weight of 292.19 g/mol. Its IUPAC name is [5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid
PubChem CID63635021
Molecular FormulaC15H25BN2O3
Molecular Weight292.19 g/mol
Exact Mass292.20
IUPAC Name[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid
SMILESCCN1CCN(Cc2ccc(OC)c(B(O)O)c2)CC1C
InChIInChI=1S/C15H25BN2O3/c1-4-18-8-7-17(10-12(18)2)11-13-5-6-15(21-3)14(9-13)16(19)20/h5-6,9,12,19-20H,4,7-8,10-11H2,1-3H3
InChIKeyPIVHAYPBRCYLOP-UHFFFAOYSA-N
XLogP-0.10
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 5-0.10
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-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-4-methoxybenzoic acid
CID 63635444
2-ethoxy-4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenol
CID 82980462
[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 64599663
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
[3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 79710898
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2,6-difluorophenol
CID 82979964
[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid
CID 63635022
2-(4-ethyl-3-methylpiperazin-1-yl)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 63609080
2-(4-ethyl-3-methylpiperazin-1-yl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 63633648
2-[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenyl]-N-methylethanamine
CID 105347697
[5-(bromomethyl)-2-methoxyphenyl]boronic acid
CID 100973715
5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]pyridin-2-amine
CID 63633712

Frequently Asked Questions

What is the IUPAC name of [5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid?
The IUPAC name of [5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid (CID 63635021) is [5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid?
The canonical SMILES for [5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid is CCN1CCN(Cc2ccc(OC)c(B(O)O)c2)CC1C.
What is the InChIKey of [5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid?
The InChIKey is PIVHAYPBRCYLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O3/c1-4-18-8-7-17(10-12(18)2)11-13-5-6-15(21-3)14(9-13)16(19)20/h5-6,9,12,19-20H,4,7-8,10-11H2,1-3H3.
What are the key properties of [5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid?
[5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid has a molecular weight of 292.19 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 63635021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).