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Chemical ID: 4060044
Chemical ID:
4060044
Name [?]:
4-(3-chlorophenyl)-N-(2-isopropyl-6-methyl-phenyl)-piperazine-1-carboxamide
SMILES [?]:
Cc1cccc(c1NC(=O)N2CCN(CC2)c3cccc(c3)Cl)C(C)C
InChi [?]:
InChI=1/C21H26ClN3O/c1-15(2)19-9-4-6-16(3)20(19)23-21(26)25-12-10-24(11-13-25)18-8-5-7-17(22)14-18/h4-9,14-15H,10-13H2,1-3H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:25,26,1,4,19,3,20,18,5,13,15,12,16,22,24,2,21,17,6,7,9,23,8,14,11,10/E:(1,2)(10,11)(12,13)/rA:26nCCCCCCCNCONCCNCCCCCCCCClCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s21;s6;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26ClN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0468 |
Area: | 589.783 |
Solvation: | -2.69775 |
Coulombic: | -38.5087 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 371.903 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.91 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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