5140-0442 Screening compound: [(3,4-dimethoxyphenyl)methyl]({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

5140-0442 Screening compound: [(3,4-dimethoxyphenyl)methyl]({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine
5140-0442 Screening compound: [(3,4-dimethoxyphenyl)methyl]({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5140-0442
[(3,4-dimethoxyphenyl)methyl]({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

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

5140-0442

Molecular Formula

C26H37NO3 (C26 H37 NO3)

Compound Name

[(3,4-dimethoxyphenyl)methyl]({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

IUPAC name

[(34-dimethoxyphenyl)methyl]({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl})amine

SMILES

CCC(C)(C1)OCCC1(CCNCc(cc1)cc(OC)c1OC)c1ccc(C)cc1

InChI

InChI=1S/C26H37NO3/c1-6-25(3)19-26(14-16-30-25,22-10-7-20(2)8-11-22)13-15-27-18-21-9-12-23(28-4)24(17-21)29-5/h7-12,17,27H,6,13-16,18-19H2,1-5H3

InChI Key

FILLLJFDCLPDFW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01897935

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.58

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.886

Distribution Coefficient, logD

2.376

Water Solubility, LogSw

-4.61

Polar Surface Area

34.421

Acid Dissociation Constant (pKa)

26.69

Base Dissociation Constant (pKb)

9.91

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.80

5140-0442 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5140-0442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5140-0442?
Check Price and Availability of 5140-0442, 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 5140-0442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5140-0442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5140-0442
  • 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 5140-0442 available by request