4130-5030 Screening compound: N1,N3-diethyl-N1,N3-bis(2-methylphenyl)-5-nitrobenzene-1,3-dicarboxamide

4130-5030 Screening compound: N1,N3-diethyl-N1,N3-bis(2-methylphenyl)-5-nitrobenzene-1,3-dicarboxamide
4130-5030 Screening compound: N1,N3-diethyl-N1,N3-bis(2-methylphenyl)-5-nitrobenzene-1,3-dicarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4130-5030
N1,N3-diethyl-N1,N3-bis(2-methylphenyl)-5-nitrobenzene-1,3-dicarboxamide

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

4130-5030

Molecular Formula

C26H27N3O4 (C26 H27 N3 O4)

Compound Name

N1,N3-diethyl-N1,N3-bis(2-methylphenyl)-5-nitrobenzene-1,3-dicarboxamide

IUPAC name

N1N3-diethyl-N1N3-bis(2-methylphenyl)-5-nitrobenzene-13-dicarboxamide

SMILES

CCN(C(c1cc([N+]([O-])=O)cc(C(N(CC)c2c(C)cccc2)=O)c1)=O)c1c(C)cccc1

InChI

InChI=1S/C26H27N3O4/c1-5-27(23-13-9-7-11-18(23)3)25(30)20-15-21(17-22(16-20)29(32)33)26(31)28(6-2)24-14-10-8-12-19(24)4/h7-17H,5-6H2,1-4H3

InChI Key

PVINLPZAWNIYEL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02043905

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.626

Distribution Coefficient, logD

5.626

Water Solubility, LogSw

-5.40

Polar Surface Area

63.713

Acid Dissociation Constant (pKa)

28.28

Base Dissociation Constant (pKb)

-3.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

4130-5030 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4130-5030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4130-5030?
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What is the minimum amount of 4130-5030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4130-5030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4130-5030
  • 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 4130-5030 available by request