[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-prop-1-enyl]phenyl] N-ethyl-N-methyl-carbamate

CovInDB Inhibitor

CI006126

Name

[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-prop-1-enyl]phenyl] N-ethyl-N-methyl-carbamate

Molecular Formula

C₂₄H₂₉N₃O₃

Molecular Weight

407.2208918 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-prop-1-enyl]phenyl] N-ethyl-N-methyl-carbamate

InChI

InChI=1S/C24H29N3O3/c1-3-25(2)24(29)30-22-12-9-20(10-13-22)11-14-23(28)27-17-15-26(16-18-27)19-21-7-5-4-6-8-21/h4-14H,3,15-19H2,1-2H3/b14-11+

InChI Key

FQGOWPYBNKSIRG-SDNWHVSQSA-N

Canonical SMILES

CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

407.2208918 g/mol

Computed by RDKit

logP

3.331

Computed by ALOGPS

logS

-3.914

Computed by ALOGPS

Heavy Atom Count

30

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

6

Computed by RDKit

Topological Polar Surface Area

53.09 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.