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Chemical ID: 5873736
Chemical ID:
5873736
Name [?]:
3-[1-(4-benzhydrylpiperazin-1-yl)carbonylethyl]-1-(2,6-diisopropylphenyl)-urea
SMILES [?]:
CC(C)c1cccc(c1NC(=O)NC(C)C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4)C(C)C
InChi [?]:
InChI=1/C33H42N4O2/c1-23(2)28-17-12-18-29(24(3)4)30(28)35-33(39)34-25(5)32(38)37-21-19-36(20-22-37)31(26-13-8-6-9-14-26)27-15-10-7-11-16-27/h6-18,23-25,31H,19-22H2,1-5H3,(H2,34,35,39)
InChi Info:
AuxInfo=1/1/N:1,3,38,39,15,28,34,27,29,33,35,6,26,30,32,36,5,7,20,22,19,23,2,37,14,25,31,4,8,9,24,16,11,13,10,21,18,17,12/E:(1,2,3,4)(6,7)(8,9,10,11)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(26,27)(28,29)/rA:39cCCCCCCCCCNCONCCCONCCNCCCCCCCCCCCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s14;d16;s16;s18;s19;s20;s21;s18s22;s21;s24;s25;d26;s27;d28;d25s29;s24;s31;d32;s33;d34;d31s35;s8;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H42N4O2 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 16.7183 |
Area: | 808.175 |
Solvation: | -3.48613 |
Coulombic: | -61.5397 |
Bond Count [?]
All: | 42 |
Single: | 31 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 526.712 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.07 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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