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Chemical ID: 5170336
Chemical ID:
5170336
Name [?]:
1-(4-methylpiperazin-1-yl)-2-(4-tert-butylphenoxy)-ethanone
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCC(=O)N2CCN(CC2)C
InChi [?]:
InChI=1/C17H26N2O2/c1-17(2,3)14-5-7-15(8-6-14)21-13-16(20)19-11-9-18(4)10-12-19/h5-8H,9-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,21,6,10,7,9,17,19,16,20,12,5,8,13,2,18,15,14,11/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:21nCCCCCCCCCCOCCONCCNCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H26N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.52076 |
Area: | 506.906 |
Solvation: | -4.1519 |
Coulombic: | -29.3484 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 290.401 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.71 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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