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Chemical ID: 5907749
Chemical ID:
5907749
Name [?]:
3-(4-chlorophenyl)-1-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]-urea
SMILES [?]:
COc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(cc3)NC(=O)Nc4ccc(cc4)Cl
InChi [?]:
InChI=1/C26H27ClN4O3/c1-34-24-12-2-19(3-13-24)18-25(32)31-16-14-30(15-17-31)23-10-8-22(9-11-23)29-26(33)28-21-6-4-20(27)5-7-21/h2-13H,14-18H2,1H3,(H2,28,29,33)
InChi Info:
AuxInfo=1/1/N:1,5,7,30,32,29,33,20,22,19,23,4,8,14,16,13,17,9,6,31,28,21,18,3,10,25,34,27,24,15,12,11,26,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:34nCOCCCCCCCCONCCNCCCCCCCCNCONCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27ClN4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5695 |
Area: | 734.163 |
Solvation: | -5.78458 |
Coulombic: | -63.8648 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 478.97 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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