8015-3029 Screening compound: 2-{[5-(4-methoxyphenyl)-3-oxocyclohex-1-en-1-yl]amino}benzonitrile

8015-3029 Screening compound: 2-{[5-(4-methoxyphenyl)-3-oxocyclohex-1-en-1-yl]amino}benzonitrile
8015-3029 Screening compound: 2-{[5-(4-methoxyphenyl)-3-oxocyclohex-1-en-1-yl]amino}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-3029
2-{[5-(4-methoxyphenyl)-3-oxocyclohex-1-en-1-yl]amino}benzonitrile

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

8015-3029

Molecular Formula

C20H18N2O2 (C20 H18 N2 O2)

Compound Name

2-{[5-(4-methoxyphenyl)-3-oxocyclohex-1-en-1-yl]amino}benzonitrile

IUPAC name

2-{[5-(4-methoxyphenyl)-3-oxocyclohex-1-en-1-yl]amino}benzonitrile

SMILES

COc1ccc(C(C2)CC(Nc(cccc3)c3C#N)=CC2=O)cc1

InChI

InChI=1S/C20H18N2O2/c1-24-19-8-6-14(7-9-19)16-10-17(12-18(23)11-16)22-20-5-3-2-4-15(20)13-21/h2-9,12,16,22H,10-11H2,1H3/t16-/m0/s1

InChI Key

PMCVUOZSMMWHIS-INIZCTEOSA-N

MDL Number (MFCD)

MFCD04060500

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.38

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.831

Distribution Coefficient, logD

2.879

Water Solubility, LogSw

-4.13

Polar Surface Area

46.896

Acid Dissociation Constant (pKa)

6.50

Base Dissociation Constant (pKb)

1.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

8015-3029 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with 8015-3029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-3029?
Check Price and Availability of 8015-3029, 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 8015-3029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-3029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-3029
  • 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 8015-3029 available by request