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Chemical ID: 4201252
Chemical ID:
4201252
Name [?]:
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-4-ethoxy-benzamide
SMILES [?]:
CCOc1ccc(cc1Cl)C(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)c4ccccc4
InChi [?]:
InChI=1/C26H26ClN3O3/c1-2-33-24-13-8-20(18-23(24)27)25(31)28-21-9-11-22(12-10-21)29-14-16-30(17-15-29)26(32)19-6-4-3-5-7-19/h3-13,18H,2,14-17H2,1H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,2,31,30,32,29,33,6,15,19,16,18,5,21,25,22,24,8,28,7,14,17,9,4,11,26,10,13,20,23,12,27,3/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)/rA:33nCCOCCCCCCClCONCCCCCCNCCNCCCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;s23;s20s24;s23;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26ClN3O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7042 |
Area: | 709.337 |
Solvation: | -5.02924 |
Coulombic: | -53.8879 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 463.956 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.31 |
LogP (Chemaxon): | 4.81 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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