ChemDB: Chemical Search
Download
Chemical ID: 5902447
Chemical ID:
5902447
Name [?]:
3-(2,3-dichlorophenyl)-1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-urea
SMILES [?]:
CCCCCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3cccc(c3Cl)Cl
InChi [?]:
InChI=1/C23H28Cl2N4O2/c1-2-3-4-8-21(30)29-15-13-28(14-16-29)18-11-9-17(10-12-18)26-23(31)27-20-7-5-6-19(24)22(20)25/h5-7,9-12H,2-4,8,13-16H2,1H3,(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,26,27,25,5,16,18,15,19,10,12,9,13,17,14,28,24,6,29,21,31,30,20,23,11,8,7,22/E:(9,10)(11,12)(13,14)(15,16)/rA:31nCCCCCCONCCNCCCCCCCCNCONCCCCCCClCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28Cl2N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3174 |
Area: | 717.639 |
Solvation: | -3.62358 |
Coulombic: | -57.9706 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 463.4 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.33 |
LogP (Chemaxon): | 5.08 |
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 |
---|