C444-0514 Screening compound: 4-acetyl-N-[2-(3,4-diethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C444-0514 Screening compound: 4-acetyl-N-[2-(3,4-diethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
C444-0514 Screening compound: 4-acetyl-N-[2-(3,4-diethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C444-0514
4-acetyl-N-[2-(3,4-diethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

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

C444-0514

Molecular Formula

C21H28N2O4 (C21 H28 N2 O4)

Compound Name

4-acetyl-N-[2-(3,4-diethoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

IUPAC name

4-acetyl-N-[2-(34-diethoxyphenyl)ethyl]-35-dimethyl-1H-pyrrole-2-carboxamide

SMILES

CCOc(ccc(CCNC(c1c(C)c(C(C)=O)c(C)[nH]1)=O)c1)c1OCC

InChI

InChI=1S/C21H28N2O4/c1-6-26-17-9-8-16(12-18(17)27-7-2)10-11-22-21(25)20-13(3)19(15(5)24)14(4)23-20/h8-9,12,23H,6-7,10-11H2,1-5H3,(H,22,25)

InChI Key

SITJTVWOALQJJI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08864742

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.212

Distribution Coefficient, logD

2.212

Water Solubility, LogSw

-2.77

Polar Surface Area

63.722

Acid Dissociation Constant (pKa)

5.70

Base Dissociation Constant (pKb)

-2.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

C444-0514 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C444-0514 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C444-0514?
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What is the minimum amount of C444-0514 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C444-0514
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C444-0514
  • 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 C444-0514 available by request