2226-0439 Screening compound: 1-{2-imino-3-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazol-1-yl}-3,3-dimethylbutan-2-ol

2226-0439 Screening compound: 1-{2-imino-3-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazol-1-yl}-3,3-dimethylbutan-2-ol
2226-0439 Screening compound: 1-{2-imino-3-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazol-1-yl}-3,3-dimethylbutan-2-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 2226-0439
1-{2-imino-3-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazol-1-yl}-3,3-dimethylbutan-2-ol

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

2226-0439

Molecular Formula

C20H32N4O (C20 H32 N4 O)

Compound Name

1-{2-imino-3-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazol-1-yl}-3,3-dimethylbutan-2-ol

IUPAC name

1-{2-imino-3-[2-(piperidin-1-yl)ethyl]-23-dihydro-1H-13-benzodiazol-1-yl}-33-dimethylbutan-2-ol

SMILES

CC(C)(C)C(CN(c(cccc1)c1N1CCN2CCCCC2)C1=N)O

InChI

InChI=1S/C20H32N4O/c1-20(2,3)18(25)15-24-17-10-6-5-9-16(17)23(19(24)21)14-13-22-11-7-4-8-12-22/h5-6,9-10,18,21,25H,4,7-8,11-15H2,1-3H3/t18-/m0/s1

InChI Key

MWCSFYNDOUZTLZ-SFHVURJKSA-N

MDL Number (MFCD)

MFCD01816030

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

344.5

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.148

Distribution Coefficient, logD

0.603

Water Solubility, LogSw

-3.04

Polar Surface Area

41.967

Acid Dissociation Constant (pKa)

18.00

Base Dissociation Constant (pKb)

9.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

65.00

2226-0439 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Cardiovascular Library (22201 compounds)

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 2226-0439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2226-0439?
Check Price and Availability of 2226-0439, 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 2226-0439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2226-0439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2226-0439
  • 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 2226-0439 available by request