C748-0292 Screening compound: ethyl 4-[(2-{[2-(azepan-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate

C748-0292 Screening compound: ethyl 4-[(2-{[2-(azepan-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate
C748-0292 Screening compound: ethyl 4-[(2-{[2-(azepan-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C748-0292
ethyl 4-[(2-{[2-(azepan-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-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

C748-0292

Molecular Formula

C20H32N4O4 (C20 H32 N4 O4)

Compound Name

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

IUPAC name

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

SMILES

CCOC(N(CC1)CCC1NC(C(C1=O)=O)=C1NCCN1CCCCCC1)=O

InChI

InChI=1S/C20H32N4O4/c1-2-28-20(27)24-12-7-15(8-13-24)22-17-16(18(25)19(17)26)21-9-14-23-10-5-3-4-6-11-23/h15,21-22H,2-14H2,1H3

InChI Key

KJDNECBVZLIYFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14791415

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.494

Distribution Coefficient, logD

0.253

Water Solubility, LogSw

-1.72

Polar Surface Area

74.582

Acid Dissociation Constant (pKa)

9.91

Base Dissociation Constant (pKb)

8.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

75.00

C748-0292 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 C748-0292 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C748-0292?
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What is the minimum amount of C748-0292 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C748-0292
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C748-0292
  • 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 C748-0292 available by request