1781-2021 Screening compound: 12-[4-(diethylamino)phenyl]-3,3-dimethyl-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one

1781-2021 Screening compound: 12-[4-(diethylamino)phenyl]-3,3-dimethyl-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one
1781-2021 Screening compound: 12-[4-(diethylamino)phenyl]-3,3-dimethyl-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 1781-2021
12-[4-(diethylamino)phenyl]-3,3-dimethyl-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one

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

1781-2021

Molecular Formula

C29H32N2O (C29 H32 N2 O)

Compound Name

12-[4-(diethylamino)phenyl]-3,3-dimethyl-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one

IUPAC name

12-[4-(diethylamino)phenyl]-33-dimethyl-1234512-hexahydro-5-azatetraphen-1-one

SMILES

CCN(CC)c1ccc(C2C(C(CC(C)(C)C3)=O)=C3Nc3c2c2ccccc2cc3)cc1

InChI

InChI=1S/C29H32N2O/c1-5-31(6-2)21-14-11-20(12-15-21)26-27-22-10-8-7-9-19(22)13-16-23(27)30-24-17-29(3,4)18-25(32)28(24)26/h7-16,26,30H,5-6,17-18H2,1-4H3/t26-/m0/s1

InChI Key

DMUATNJCNZILTN-SANMLTNESA-N

MDL Number (MFCD)

MFCD00785430

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.59

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.558

Distribution Coefficient, logD

6.387

Water Solubility, LogSw

-6.78

Polar Surface Area

26.734

Acid Dissociation Constant (pKa)

9.20

Base Dissociation Constant (pKb)

7.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.50

1781-2021 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 1781-2021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1781-2021?
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What is the minimum amount of 1781-2021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1781-2021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1781-2021
  • 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 1781-2021 available by request