ChemDB: Chemical Search
Download
Chemical ID: 3946971
Chemical ID:
3946971
Name [?]:
1-[(3-chlorophenyl)carbamoylamino]-N-(2,3-dimethylphenyl)-cyclohexane-1-carboxamide
SMILES [?]:
Cc1cccc(c1C)NC(=O)C2(CCCCC2)NC(=O)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C22H26ClN3O2/c1-15-8-6-11-19(16(15)2)25-20(27)22(12-4-3-5-13-22)26-21(28)24-18-10-7-9-17(23)14-18/h6-11,14H,3-5,12-13H2,1-2H3,(H,25,27)(H2,24,26,28)
InChi Info:
AuxInfo=1/1/N:1,8,15,14,16,4,24,3,25,23,5,13,17,27,2,7,26,22,6,10,19,12,28,21,9,18,11,20/E:(4,5)(12,13)/rA:28nCCCCCCCCNCOCCCCCCNCONCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;s14;s15;s12s16;s12;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26ClN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8061 |
Area: | 596.927 |
Solvation: | -3.1171 |
Coulombic: | -57.6721 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.914 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 4.52 |
LogP (Chemaxon): | 4.8 |
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 |
---|