ChemDB: Chemical Search
Download
Chemical ID: 5765072
Chemical ID:
5765072
Name [?]:
1-[(4-chlorophenyl)methyl]-N-[(2-hydroxy-3-methoxy-phenyl)methyleneamino]piperidine-4-carboxamide
SMILES [?]:
COc1cccc(c1O)C=NNC(=O)C2CCN(CC2)Cc3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H24ClN3O3/c1-28-19-4-2-3-17(20(19)26)13-23-24-21(27)16-9-11-25(12-10-16)14-15-5-7-18(22)8-6-15/h2-8,13,16,26H,9-12,14H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,5,6,4,23,27,24,26,16,20,17,19,10,21,22,15,7,25,3,8,13,28,11,12,18,9,14,2/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCOCCCCCCOCNNCOCCCNCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;w10;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24ClN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31637 |
Area: | 635.903 |
Solvation: | -6.58121 |
Coulombic: | -47.0327 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.886 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.18 |
LogP (Chemaxon): | 3.49 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|