3379-3301 Screening compound: N-[(1Z)-1-(2H-1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

3379-3301 Screening compound: N-[(1Z)-1-(2H-1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
3379-3301 Screening compound: N-[(1Z)-1-(2H-1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3379-3301
N-[(1Z)-1-(2H-1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

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

3379-3301

Molecular Formula

C22H22N2O6 (C22 H22 N2 O6)

Compound Name

N-[(1Z)-1-(2H-1,3-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

IUPAC name

N-[(1Z)-1-(2H-13-benzodioxol-5-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide

SMILES

COc(cccc1)c1C(N/C(/C(N1CCOCC1)=O)=C\c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C22H22N2O6/c1-27-18-5-3-2-4-16(18)21(25)23-17(22(26)24-8-10-28-11-9-24)12-15-6-7-19-20(13-15)30-14-29-19/h2-7,12-13H,8-11,14H2,1H3,(H,23,25)

InChI Key

XHGDUKJMVSXFHL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01942393

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.189

Distribution Coefficient, logD

-0.312

Water Solubility, LogSw

-3.16

Polar Surface Area

71.466

Acid Dissociation Constant (pKa)

26.02

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

3379-3301 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3379-3301 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3379-3301?
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What is the minimum amount of 3379-3301 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3379-3301
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3379-3301
  • 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 3379-3301 available by request