Chemical ID: 5877181

CCCCC(CC)C(=O)N1CCN(CC1C)C(=O)C(C(C)CC)NC(=O)Nc2ccc(cc2Cl)Cl
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

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Descriptor Annotations

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