Chemical ID: 5902305

CCC(CC)C(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3cccc(c3Cl)Cl
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

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Descriptor Annotations

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