Chemical ID: 5907749

COc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(cc3)NC(=O)Nc4ccc(cc4)Cl
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue