Chemical ID: 5877076

CCCCC(=O)N1CCN(CC1C)C(=O)C(Cc2ccccc2)NC(=O)CCl
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue