5821-0112 Screening compound: 3,5-di-tert-butyl-N-[3-(1H-imidazol-1-yl)propyl]benzamide

5821-0112 Screening compound: 3,5-di-tert-butyl-N-[3-(1H-imidazol-1-yl)propyl]benzamide
5821-0112 Screening compound: 3,5-di-tert-butyl-N-[3-(1H-imidazol-1-yl)propyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5821-0112
3,5-di-tert-butyl-N-[3-(1H-imidazol-1-yl)propyl]benzamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5821-0112

Molecular Formula

C21H31N3O (C21 H31 N3 O)

Compound Name

3,5-di-tert-butyl-N-[3-(1H-imidazol-1-yl)propyl]benzamide

IUPAC name

35-di-tert-butyl-N-[3-(1H-imidazol-1-yl)propyl]benzamide

SMILES

CC(C)(C)c1cc(C(NCCCn2cncc2)=O)cc(C(C)(C)C)c1

InChI

InChI=1S/C21H31N3O/c1-20(2,3)17-12-16(13-18(14-17)21(4,5)6)19(25)23-8-7-10-24-11-9-22-15-24/h9,11-15H,7-8,10H2,1-6H3,(H,23,25)

InChI Key

NNEUZEKZBBBZPG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03785530

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

341.5

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.555

Distribution Coefficient, logD

4.313

Water Solubility, LogSw

-4.10

Polar Surface Area

37.294

Acid Dissociation Constant (pKa)

12.68

Base Dissociation Constant (pKb)

7.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.40

5821-0112 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 5821-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5821-0112?
Check Price and Availability of 5821-0112, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5821-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5821-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5821-0112
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5821-0112 available by request