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Chemical ID: 4060051
Chemical ID:
4060051
Name [?]:
4-(3-chlorophenyl)-N-(2-ethyl-6-isopropyl-phenyl)-piperazine-1-carboxamide
SMILES [?]:
CCc1cccc(c1NC(=O)N2CCN(CC2)c3cccc(c3)Cl)C(C)C
InChi [?]:
InChI=1/C22H28ClN3O/c1-4-17-7-5-10-20(16(2)3)21(17)24-22(27)26-13-11-25(12-14-26)19-9-6-8-18(23)15-19/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,26,27,2,5,20,4,21,19,6,14,16,13,17,23,25,3,22,18,7,8,10,24,9,15,12,11/E:(2,3)(11,12)(13,14)/rA:27nCCCCCCCCNCONCCNCCCCCCCCClCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;d19;s20;d21;d18s22;s22;s7;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28ClN3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5927 |
Area: | 610.508 |
Solvation: | -2.67006 |
Coulombic: | -38.903 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.93 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.38 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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