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Chemical ID: 5902305
Chemical ID:
5902305
Name [?]:
3-(2,3-dichlorophenyl)-1-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-urea
SMILES [?]:
CCC(CC)C(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3cccc(c3Cl)Cl
InChi [?]:
InChI=1/C23H28Cl2N4O2/c1-3-16(4-2)22(30)29-14-12-28(13-15-29)18-10-8-17(9-11-18)26-23(31)27-20-7-5-6-19(24)21(20)25/h5-11,16H,3-4,12-15H2,1-2H3,(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,26,27,25,16,18,15,19,10,12,9,13,3,17,14,28,24,29,6,21,31,30,20,23,11,8,7,22/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)/rA:31nCCCCCCONCCNCCCCCCCCNCONCCCCCCClCl/rB:s1;s2;s3;s4;s3;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: | 13.8094 |
Area: | 692.544 |
Solvation: | -3.50419 |
Coulombic: | -58.4349 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 463.4 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.05 |
LogP (Chemaxon): | 5.24 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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