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Chemical ID: 5873908
Chemical ID:
5873908
Name [?]:
1-[1-(4-benzylpiperazin-1-yl)carbonyl-2-methyl-propyl]-3-(4-bromophenyl)-urea
SMILES [?]:
CC(C)C(C(=O)N1CCN(CC1)Cc2ccccc2)NC(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C23H29BrN4O2/c1-17(2)21(26-23(30)25-20-10-8-19(24)9-11-20)22(29)28-14-12-27(13-15-28)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3,(H2,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,3,17,16,18,15,19,26,28,25,29,9,11,8,12,13,2,14,27,24,4,5,21,30,23,20,10,7,6,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:30cCCCCCONCCNCCCCCCCCCNCONCCCCCCBr/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;s13;s14;d15;s16;d17;d14s18;s4;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29BrN4O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1845 |
Area: | 656.636 |
Solvation: | -3.2314 |
Coulombic: | -58.6688 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 473.406 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.56 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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