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Chemical ID: 5874147
Chemical ID:
5874147
Name [?]:
1-[2-(4-benzhydrylpiperazin-1-yl)carbonylethyl]-1-isobutyl-3-(3-methoxyphenyl)-urea
SMILES [?]:
CC(C)CN(CCC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3)C(=O)Nc4cccc(c4)OC
InChi [?]:
InChI=1/C32H40N4O3/c1-25(2)24-36(32(38)33-28-15-10-16-29(23-28)39-3)18-17-30(37)34-19-21-35(22-20-34)31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,25,31H,17-22,24H2,1-3H3,(H,33,38)
InChi Info:
AuxInfo=1/1/N:1,3,39,20,26,19,21,25,27,34,18,22,24,28,33,35,7,6,11,15,12,14,37,4,2,17,23,32,36,8,16,29,31,10,13,5,9,30,38/E:(1,2)(4,5)(6,7,8,9)(11,12,13,14)(19,20)(21,22)(26,27)/rA:39nCCCCNCCCONCCNCCCCCCCCCCCCCCCCONCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s16;s23;d24;s25;d26;d23s27;s5;d29;s29;s31;s32;d33;s34;d35;d32s36;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H40N4O3 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.0625 |
Area: | 816.606 |
Solvation: | -5.3527 |
Coulombic: | -61.5419 |
Bond Count [?]
All: | 42 |
Single: | 31 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 528.685 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.45 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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