Y040-9961 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1H-pyrrol-1-yl)benzamide

Y040-9961 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1H-pyrrol-1-yl)benzamide
Y040-9961 Screening compound: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1H-pyrrol-1-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-9961
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1H-pyrrol-1-yl)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

Y040-9961

Molecular Formula

C21H22N2O3 (C21 H22 N2 O3)

Compound Name

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1H-pyrrol-1-yl)benzamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-3-(1H-pyrrol-1-yl)benzamide

SMILES

COc(ccc(CCNC(c1cc(-n2cccc2)ccc1)=O)c1)c1OC

InChI

InChI=1S/C21H22N2O3/c1-25-19-9-8-16(14-20(19)26-2)10-11-22-21(24)17-6-5-7-18(15-17)23-12-3-4-13-23/h3-9,12-15H,10-11H2,1-2H3,(H,22,24)

InChI Key

AQPIOSITIJGOEP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10824881

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.978

Distribution Coefficient, logD

2.978

Water Solubility, LogSw

-3.35

Polar Surface Area

43.740

Acid Dissociation Constant (pKa)

13.20

Base Dissociation Constant (pKb)

-2.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

Y040-9961 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y040-9961 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-9961?
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What is the minimum amount of Y040-9961 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-9961
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-9961
  • 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 Y040-9961 available by request