C748-1244 Screening compound: ethyl 4-{2-[(1-benzylpiperidin-4-yl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate

C748-1244 Screening compound: ethyl 4-{2-[(1-benzylpiperidin-4-yl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate
C748-1244 Screening compound: ethyl 4-{2-[(1-benzylpiperidin-4-yl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C748-1244
ethyl 4-{2-[(1-benzylpiperidin-4-yl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate

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

C748-1244

Molecular Formula

C23H30N4O4 (C23 H30 N4 O4)

Compound Name

ethyl 4-{2-[(1-benzylpiperidin-4-yl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate

IUPAC name

ethyl 4-{2-[(1-benzylpiperidin-4-yl)amino]-34-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(C(C1=O)=O)=C1NC1CCN(Cc2ccccc2)CC1)=O

InChI

InChI=1S/C23H30N4O4/c1-2-31-23(30)27-14-12-26(13-15-27)20-19(21(28)22(20)29)24-18-8-10-25(11-9-18)16-17-6-4-3-5-7-17/h3-7,18,24H,2,8-16H2,1H3

InChI Key

APHOCDSLJZPTEH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14791490

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.277

Distribution Coefficient, logD

0.867

Water Solubility, LogSw

-2.53

Polar Surface Area

66.905

Acid Dissociation Constant (pKa)

12.44

Base Dissociation Constant (pKb)

8.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.20

C748-1244 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C748-1244 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C748-1244?
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What is the minimum amount of C748-1244 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C748-1244
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C748-1244
  • 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 C748-1244 available by request