[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid

C20H27BN2O — CID 58724351

IUPAC[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid
SMILESCB(O)N1C(CCN)CC(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C20H27BN2O/c1-21(24)23-19(12-13-22)14-18(16-8-4-2-5-9-16)15-20(23)17-10-6-3-7-11-17/h2-11,18-20,24H,12-15,22H2,1H3
InChIKeyJTUDIEXLNGFGAX-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.43
Rot. Bonds5

About [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid

[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid (PubChem CID 58724351) has the molecular formula C20H27BN2O and a molecular weight of 322.26 g/mol. Its IUPAC name is [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid
PubChem CID58724351
Molecular FormulaC20H27BN2O
Molecular Weight322.26 g/mol
Exact Mass322.22
IUPAC Name[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid
SMILESCB(O)N1C(CCN)CC(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C20H27BN2O/c1-21(24)23-19(12-13-22)14-18(16-8-4-2-5-9-16)15-20(23)17-10-6-3-7-11-17/h2-11,18-20,24H,12-15,22H2,1H3
InChIKeyJTUDIEXLNGFGAX-UHFFFAOYSA-N
XLogP3.43
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid?
The IUPAC name of [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid (CID 58724351) is [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid?
The canonical SMILES for [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid is CB(O)N1C(CCN)CC(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid?
The InChIKey is JTUDIEXLNGFGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O/c1-21(24)23-19(12-13-22)14-18(16-8-4-2-5-9-16)15-20(23)17-10-6-3-7-11-17/h2-11,18-20,24H,12-15,22H2,1H3.
What are the key properties of [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid?
[2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid has a molecular weight of 322.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-4,6-diphenylpiperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 58724351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).