4169-2387 Screening compound: 3-[(2-ethylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

4169-2387 Screening compound: 3-[(2-ethylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
4169-2387 Screening compound: 3-[(2-ethylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4169-2387
3-[(2-ethylphenyl)amino]-5,5-dimethylcyclohex-2-en-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

4169-2387

Molecular Formula

C16H21NO (C16 H21 NO)

Compound Name

3-[(2-ethylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

IUPAC name

3-[(2-ethylphenyl)amino]-55-dimethylcyclohex-2-en-1-one

SMILES

CCc(cccc1)c1NC(CC(C)(C)C1)=CC1=O

InChI

InChI=1S/C16H21NO/c1-4-12-7-5-6-8-15(12)17-13-9-14(18)11-16(2,3)10-13/h5-9,17H,4,10-11H2,1-3H3

InChI Key

OZONQMSEVPSFDX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00297584

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

243.35

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

3.767

Distribution Coefficient, logD

3.758

Water Solubility, LogSw

-3.92

Polar Surface Area

22.568

Acid Dissociation Constant (pKa)

9.64

Base Dissociation Constant (pKb)

3.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.80

4169-2387 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 4169-2387 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4169-2387?
Check Price and Availability of 4169-2387, 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 4169-2387 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4169-2387
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4169-2387
  • 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 4169-2387 available by request