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Chemical ID: 5890022
Chemical ID:
5890022
Name [?]:
N-isobutyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(2-methylpropanoylamino)benzamide
SMILES [?]:
CC(C)CNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)C(C)C
InChi [?]:
InChI=1/C26H36N4O3/c1-18(2)17-27-26(32)21-16-20(28-25(31)19(3)4)10-11-22(21)29-12-14-30(15-13-29)23-8-6-7-9-24(23)33-5/h6-11,16,18-19H,12-15,17H2,1-5H3,(H,27,32)(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,3,32,33,27,22,23,21,24,11,12,15,19,16,18,9,4,2,31,10,8,13,20,25,29,6,5,28,14,17,30,7,26/E:(1,2)(3,4)(12,13)(14,15)/rA:33nCCCCNCOCCCCCCNCCNCCCCCCCCOCNCOCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s25;s26;s10;s28;d29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H36N4O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8581 |
Area: | 719.135 |
Solvation: | -6.12023 |
Coulombic: | -61.4912 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 452.589 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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