Y031-0029 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-3-(2-ethylbutanamido)benzamide

Y031-0029 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-3-(2-ethylbutanamido)benzamide
Y031-0029 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-3-(2-ethylbutanamido)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-0029
N-(2H-1,3-benzodioxol-5-yl)-3-(2-ethylbutanamido)benzamide

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

Y031-0029

Molecular Formula

C20H22N2O4 (C20 H22 N2 O4)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-3-(2-ethylbutanamido)benzamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-3-(2-ethylbutanamido)benzamide

SMILES

CCC(CC)C(Nc1cccc(C(Nc(cc2)cc3c2OCO3)=O)c1)=O

InChI

InChI=1S/C20H22N2O4/c1-3-13(4-2)19(23)21-15-7-5-6-14(10-15)20(24)22-16-8-9-17-18(11-16)26-12-25-17/h5-11,13H,3-4,12H2,1-2H3,(H,21,23)(H,22,24)

InChI Key

WJIWZDFFZUJLJC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06151279

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.974

Distribution Coefficient, logD

3.973

Water Solubility, LogSw

-4.00

Polar Surface Area

63.808

Acid Dissociation Constant (pKa)

9.86

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

Y031-0029 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

Selective Target Activity Profiling Library (14702 compounds)

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 Y031-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-0029?
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What is the minimum amount of Y031-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-0029
  • 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 Y031-0029 available by request