4965-0045 Screening compound: N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

4965-0045 Screening compound: N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide
4965-0045 Screening compound: N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4965-0045
N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

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

4965-0045

Molecular Formula

C29H33NO4 (C29 H33 NO4)

Compound Name

N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

IUPAC name

N-[3-(2H-13-benzodioxol-5-yl)-3-phenylpropyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

SMILES

CCC(N(CCC(c1ccccc1)c(cc1)cc2c1OCO2)Cc(cc1)ccc1OC(C)C)=O

InChI

InChI=1S/C29H33NO4/c1-4-29(31)30(19-22-10-13-25(14-11-22)34-21(2)3)17-16-26(23-8-6-5-7-9-23)24-12-15-27-28(18-24)33-20-32-27/h5-15,18,21,26H,4,16-17,19-20H2,1-3H3/t26-/m0/s1

InChI Key

HBYXWPJGCVXNIN-SANMLTNESA-N

MDL Number (MFCD)

MFCD02187609

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.162

Distribution Coefficient, logD

6.162

Water Solubility, LogSw

-5.49

Polar Surface Area

39.547

Acid Dissociation Constant (pKa)

23.52

Base Dissociation Constant (pKb)

-2.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.50

4965-0045 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4965-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4965-0045?
Check Price and Availability of 4965-0045, 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 4965-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4965-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4965-0045
  • 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 4965-0045 available by request