0954-1049 Screening compound: 1-[N-benzyl-2-(2,4-dichlorophenoxy)acetamido]-4-tert-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide

0954-1049 Screening compound: 1-[N-benzyl-2-(2,4-dichlorophenoxy)acetamido]-4-tert-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide
0954-1049 Screening compound: 1-[N-benzyl-2-(2,4-dichlorophenoxy)acetamido]-4-tert-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0954-1049
1-[N-benzyl-2-(2,4-dichlorophenoxy)acetamido]-4-tert-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide

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

0954-1049

Molecular Formula

C34H40Cl2N2O3 (C34 H40 Cl2 N2 O3)

Compound Name

1-[N-benzyl-2-(2,4-dichlorophenoxy)acetamido]-4-tert-butyl-N-(2,6-dimethylphenyl)cyclohexane-1-carboxamide

IUPAC name

1-[N-benzyl-2-(24-dichlorophenoxy)acetamido]-4-tert-butyl-N-(26-dimethylphenyl)cyclohexane-1-carboxamide

SMILES

CC(C)(C)C(CC1)CCC1(C(Nc1c(C)cccc1C)=O)N(Cc1ccccc1)C(COc(ccc(Cl)c1)c1Cl)=O

InChI

InChI=1S/C34H40Cl2N2O3/c1-23-10-9-11-24(2)31(23)37-32(40)34(18-16-26(17-19-34)33(3,4)5)38(21-25-12-7-6-8-13-25)30(39)22-41-29-15-14-27(35)20-28(29)36/h6-15,20,26H,16-19,21-22H2,1-5H3,(H,37,40)

InChI Key

LHDADTWTUMTUCX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00775219

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

595.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

8.730

Distribution Coefficient, logD

8.730

Water Solubility, LogSw

-6.37

Polar Surface Area

44.160

Acid Dissociation Constant (pKa)

11.18

Base Dissociation Constant (pKb)

1.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.18

0954-1049 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0954-1049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0954-1049?
Check Price and Availability of 0954-1049, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 0954-1049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0954-1049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0954-1049
  • 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 0954-1049 available by request