N-(4-hexylphenyl)-3-methyl-but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI002641
- Name
- N-(4-hexylphenyl)-3-methyl-but-2-enamide
- Molecular Formula
- C17H25NO
- Molecular Weight
- 259.19 g/mol
- Structure
-
- IUPAC Name
- N-(4-hexylphenyl)-3-methyl-but-2-enamide
- InChI
- InChI=1S/C17H25NO/c1-4-5-6-7-8-15-9-11-16(12-10-15)18-17(19)13-14(2)3/h9-13H,4-8H2,1-3H3,(H,18,19)
- InChI Key
- SEUIJTZOZOVAAV-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCc1ccc(NC(=O)C=C(C)C)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
259.19 g/mol
Computed by RDKit
- logP
-
4.75
Computed by ALOGPS
- logS
-
-4.81
Computed by ALOGPS
- Heavy Atom Count
-
19
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
1
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
29.1 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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