S639-9241 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-2-cyclohexylacetamide

S639-9241 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-2-cyclohexylacetamide
S639-9241 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-2-cyclohexylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-9241
N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-2-cyclohexylacetamide

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

S639-9241

Molecular Formula

C22H35N3O (C22 H35 N3 O)

Compound Name

N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-2-cyclohexylacetamide

IUPAC name

N-[(3S4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-cyclohexylacetamide

SMILES

CN(C)C[C@@H](CN(Cc1ccccc1)C1)[C@H]1NC(CC1CCCCC1)=O

InChI

InChI=1S/C22H35N3O/c1-24(2)15-20-16-25(14-19-11-7-4-8-12-19)17-21(20)23-22(26)13-18-9-5-3-6-10-18/h4,7-8,11-12,18,20-21H,3,5-6,9-10,13-17H2,1-2H3,(H,23,26)/t20-,21-/m0/s1

InChI Key

ARRCSWAEOFIOIA-SFTDATJTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.54

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.375

Distribution Coefficient, logD

1.250

Water Solubility, LogSw

-3.74

Polar Surface Area

32.406

Acid Dissociation Constant (pKa)

15.29

Base Dissociation Constant (pKb)

9.52

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

68.18

S639-9241 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 S639-9241 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-9241?
Check Price and Availability of S639-9241, 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 S639-9241 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-9241
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-9241
  • 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 S639-9241 available by request