ChemDB: Chemical Search
Download
Chemical ID: 5859792
Chemical ID:
5859792
Name [?]:
N-[2-methyl-1-[(2-prop-2-ynoxyphenyl)methyleneaminocarbamoyl]propyl]benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccccc1OCC#C)NC(=O)c2ccccc2
InChi [?]:
InChI=1/C22H23N3O3/c1-4-14-28-19-13-9-8-12-18(19)15-23-25-22(27)20(16(2)3)24-21(26)17-10-6-5-7-11-17/h1,5-13,15-16,20H,14H2,2-3H3,(H,24,26)(H,25,27)
InChi Info:
AuxInfo=1/1/N:19,1,3,18,26,25,27,12,13,24,28,11,14,17,9,2,23,10,15,4,21,5,8,20,7,22,6,16/E:(2,3)(6,7)(10,11)/rA:28cCCCCCONNCCCCCCCOCCCNCOCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;t18;s4;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9522 |
Area: | 635.612 |
Solvation: | -4.93809 |
Coulombic: | -53.1779 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 377.436 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.53 |
LogP (Chemaxon): | 3.6 |
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 |
---|