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Chemical ID: 4884879
Chemical ID:
4884879
Name [?]:
N-(2-benzoyl-4-chloro-phenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-acetamide
SMILES [?]:
c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)CN3CCN(CC3)CCO)Cl
InChi [?]:
InChI=1/C21H24ClN3O3/c22-17-6-7-19(18(14-17)21(28)16-4-2-1-3-5-16)23-20(27)15-25-10-8-24(9-11-25)12-13-26/h1-7,14,26H,8-13,15H2,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,13,21,23,20,24,25,26,10,18,4,11,9,14,16,7,28,15,22,19,27,17,8/E:(2,3)(4,5)(8,9)(10,11)/rA:28nCCCCCCCOCCCCCCNCOCNCCNCCCCOCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;d9s13;s14;s15;d16;s16;s18;s19;s20;s21;s22;s19s23;s22;s25;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24ClN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4226 |
Area: | 630.557 |
Solvation: | -5.34135 |
Coulombic: | -56.2166 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.886 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.34 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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