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Chemical ID: 5877076
Chemical ID:
5877076
Name [?]:
2-chloro-N-[1-(3-methyl-4-pentanoyl-piperazin-1-yl)carbonyl-2-phenyl-ethyl]-acetamide
SMILES [?]:
CCCCC(=O)N1CCN(CC1C)C(=O)C(Cc2ccccc2)NC(=O)CCl
InChi [?]:
InChI=1/C21H30ClN3O3/c1-3-4-10-20(27)25-12-11-24(15-16(25)2)21(28)18(23-19(26)14-22)13-17-8-6-5-7-9-17/h5-9,16,18H,3-4,10-15H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,13,2,3,21,20,22,19,23,4,9,8,17,27,11,12,18,16,25,5,14,28,24,10,7,26,6,15/E:(6,7)(8,9)/rA:28cCCCCCONCCNCCCCOCCCCCCCCNCOCCl/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s7s11;s12;s10;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s16;s24;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30ClN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.3656 |
Area: | 639.534 |
Solvation: | -5.62279 |
Coulombic: | -52.296 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 407.934 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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