4100-3513 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(3,4-diethoxybenzoyl)piperazine

4100-3513 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(3,4-diethoxybenzoyl)piperazine
4100-3513 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(3,4-diethoxybenzoyl)piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-3513
1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(3,4-diethoxybenzoyl)piperazine

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

4100-3513

Molecular Formula

C23H28N2O5 (C23 H28 N2 O5)

Compound Name

1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(3,4-diethoxybenzoyl)piperazine

IUPAC name

1-[(2H-13-benzodioxol-5-yl)methyl]-4-(34-diethoxybenzoyl)piperazine

SMILES

CCOc(ccc(C(N1CCN(Cc(cc2)cc3c2OCO3)CC1)=O)c1)c1OCC

InChI

InChI=1S/C23H28N2O5/c1-3-27-19-8-6-18(14-22(19)28-4-2)23(26)25-11-9-24(10-12-25)15-17-5-7-20-21(13-17)30-16-29-20/h5-8,13-14H,3-4,9-12,15-16H2,1-2H3

InChI Key

DKLCGGAUKFGLJA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02736106

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.321

Distribution Coefficient, logD

2.129

Water Solubility, LogSw

-2.73

Polar Surface Area

51.963

Acid Dissociation Constant (pKa)

28.54

Base Dissociation Constant (pKb)

7.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.50

4100-3513 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Nervous system
Targets:
  • Proteases
  • Ion Channels

References: we are preparing a list of scientific research reports with 4100-3513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-3513?
Check Price and Availability of 4100-3513, 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 4100-3513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-3513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-3513
  • 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 4100-3513 available by request