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Chemical ID: 5877181
Chemical ID:
5877181
Name [?]:
3-(2,4-dichlorophenyl)-1-[1-[4-(2-ethylhexanoyl)-3-methyl-piperazin-1-yl]carbonyl-2-methyl-butyl]-urea
SMILES [?]:
CCCCC(CC)C(=O)N1CCN(CC1C)C(=O)C(C(C)CC)NC(=O)Nc2ccc(cc2Cl)Cl
InChi [?]:
InChI=1/C26H40Cl2N4O3/c1-6-9-10-19(8-3)24(33)32-14-13-31(16-18(32)5)25(34)23(17(4)7-2)30-26(35)29-22-12-11-20(27)15-21(22)28/h11-12,15,17-19,23H,6-10,13-14,16H2,1-5H3,(H2,29,30,35)
InChi Info:
AuxInfo=1/1/N:1,23,7,21,16,2,22,6,3,4,30,29,12,11,32,14,20,15,5,31,33,28,19,8,17,25,35,34,27,24,13,10,9,18,26/rA:35cCCCCCCCCONCCNCCCCOCCCCCNCONCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;s12;s13;s10s14;s15;s13;d17;s17;s19;s20;s20;s22;s19;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s33;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H40Cl2N4O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 16.4104 |
Area: | 792.725 |
Solvation: | -3.40772 |
Coulombic: | -70.339 |
Bond Count [?]
All: | 36 |
Single: | 30 |
Double: | 6 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 527.526 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.94 |
LogP (Chemaxon): | 5.0 |
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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