3536-0051 Screening compound: 2-({[2-(4-acetylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione

3536-0051 Screening compound: 2-({[2-(4-acetylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
3536-0051 Screening compound: 2-({[2-(4-acetylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3536-0051
2-({[2-(4-acetylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione

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

3536-0051

Molecular Formula

C22H29N3O4 (C22 H29 N3 O4)

Compound Name

2-({[2-(4-acetylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione

IUPAC name

2-({[2-(4-acetylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-13-dione

SMILES

CC(N1CCN(CCNC=C(C(CC(C2)c(cc3)ccc3OC)=O)C2=O)CC1)=O

InChI

InChI=1S/C22H29N3O4/c1-16(26)25-11-9-24(10-12-25)8-7-23-15-20-21(27)13-18(14-22(20)28)17-3-5-19(29-2)6-4-17/h3-6,15,18,23H,7-14H2,1-2H3

InChI Key

BXQVAIRKQNMBDB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01955070

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.832

Distribution Coefficient, logD

0.772

Water Solubility, LogSw

-1.61

Polar Surface Area

68.079

Acid Dissociation Constant (pKa)

10.35

Base Dissociation Constant (pKb)

6.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

3536-0051 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3536-0051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3536-0051?
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What is the minimum amount of 3536-0051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3536-0051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3536-0051
  • 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 3536-0051 available by request