ChemDB: Chemical Search
Download
Chemical ID: 6632089
Chemical ID:
6632089
Name [?]:
N-[(4-butoxyphenyl)methyleneaminocarbamoylmethyl]-2-chloro-benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C=NNC(=O)CNC(=O)c2ccccc2Cl
InChi [?]:
InChI=1/C20H22ClN3O3/c1-2-3-12-27-16-10-8-15(9-11-16)13-23-24-19(25)14-22-20(26)17-6-4-5-7-18(17)21/h4-11,13H,2-3,12,14H2,1H3,(H,22,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,23,24,22,25,8,10,7,11,4,12,17,9,6,21,26,15,19,27,18,13,14,16,20,5/E:(8,9)(10,11)/rA:27nCCCCOCCCCCCCNNCOCNCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;d15;s15;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClN3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8453 |
Area: | 645.884 |
Solvation: | -5.30185 |
Coulombic: | -49.1084 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 387.86 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.05 |
LogP (Chemaxon): | 3.64 |
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 |
---|