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Chemical ID: 5899560
Chemical ID:
5899560
Name [?]:
3-(2-bromophenyl)-1-[4-(4-methyl-1-piperidyl)-3-pyrrolidin-1-ylcarbonyl-phenyl]-urea
SMILES [?]:
CC1CCN(CC1)c2ccc(cc2C(=O)N3CCCC3)NC(=O)Nc4ccccc4Br
InChi [?]:
InChI=1/C24H29BrN4O2/c1-17-10-14-28(15-11-17)22-9-8-18(16-19(22)23(30)29-12-4-5-13-29)26-24(31)27-21-7-3-2-6-20(21)25/h2-3,6-9,16-17H,4-5,10-15H2,1H3,(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,28,27,18,19,29,26,10,9,3,7,17,20,4,6,12,2,11,13,30,25,8,14,22,31,21,24,5,16,15,23/E:(4,5)(10,11)(12,13)(14,15)/rA:31nCCCCNCCCCCCCCCONCCCCNCONCCCCCCBr/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s17;s18;s16s19;s11;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29BrN4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9456 |
Area: | 662.977 |
Solvation: | -3.62879 |
Coulombic: | -57.983 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 485.417 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.91 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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