3046-8042 Screening compound: 5,5-dimethyl-2-({[2-(4-propanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione

3046-8042 Screening compound: 5,5-dimethyl-2-({[2-(4-propanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
3046-8042 Screening compound: 5,5-dimethyl-2-({[2-(4-propanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3046-8042
5,5-dimethyl-2-({[2-(4-propanoylpiperazin-1-yl)ethyl]amino}methylidene)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

3046-8042

Molecular Formula

C18H29N3O3 (C18 H29 N3 O3)

Compound Name

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

IUPAC name

55-dimethyl-2-({[2-(4-propanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-13-dione

SMILES

CCC(N1CCN(CCNC=C(C(CC(C)(C)C2)=O)C2=O)CC1)=O

InChI

InChI=1S/C18H29N3O3/c1-4-17(24)21-9-7-20(8-10-21)6-5-19-13-14-15(22)11-18(2,3)12-16(14)23/h13,19H,4-12H2,1-3H3

InChI Key

OKXPLZJOJCUANU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00815042

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

-0.071

Distribution Coefficient, logD

-0.163

Water Solubility, LogSw

-0.80

Polar Surface Area

59.811

Acid Dissociation Constant (pKa)

10.33

Base Dissociation Constant (pKb)

6.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

72.20

3046-8042 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3046-8042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8042?
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What is the minimum amount of 3046-8042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8042
  • 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 3046-8042 available by request