4038-0092 Screening compound: N-(3-chloro-2-methylphenyl)-2-[4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazin-1-yl]acetamide

4038-0092 Screening compound: N-(3-chloro-2-methylphenyl)-2-[4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazin-1-yl]acetamide
4038-0092 Screening compound: N-(3-chloro-2-methylphenyl)-2-[4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazin-1-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4038-0092
N-(3-chloro-2-methylphenyl)-2-[4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazin-1-yl]acetamide

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

4038-0092

Molecular Formula

C28H33ClN4O3 (C28 H33 ClN4 O3)

Compound Name

N-(3-chloro-2-methylphenyl)-2-[4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazin-1-yl]acetamide

IUPAC name

N-(3-chloro-2-methylphenyl)-2-[4-(2-{[(26-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)piperazin-1-yl]acetamide

SMILES

Cc(c(NC(CN1CCN(CCNC=C(C(CC(C2)c3ccccc3)=O)C2=O)CC1)=O)ccc1)c1Cl

InChI

InChI=1S/C28H33ClN4O3/c1-20-24(29)8-5-9-25(20)31-28(36)19-33-14-12-32(13-15-33)11-10-30-18-23-26(34)16-22(17-27(23)35)21-6-3-2-4-7-21/h2-9,18,22,30H,10-17,19H2,1H3,(H,31,36)

InChI Key

AOCPVONLUDYIEO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02375543

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.05

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.398

Distribution Coefficient, logD

3.071

Water Solubility, LogSw

-3.64

Polar Surface Area

69.331

Acid Dissociation Constant (pKa)

10.35

Base Dissociation Constant (pKb)

7.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.30

4038-0092 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4038-0092 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4038-0092?
Check Price and Availability of 4038-0092, 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 4038-0092 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4038-0092
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4038-0092
  • 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 4038-0092 available by request