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Chemical ID: 5902168
Chemical ID:
5902168
Name [?]:
2-ethyl-N-[4-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]phenyl]-hexanamide
SMILES [?]:
CCCCC(CC)C(=O)Nc1ccc(cc1)N2CCN(CC2)C(=O)CC(C)CC(C)(C)C
InChi [?]:
InChI=1/C27H45N3O2/c1-7-9-10-22(8-2)26(32)28-23-11-13-24(14-12-23)29-15-17-30(18-16-29)25(31)19-21(3)20-27(4,5)6/h11-14,21-22H,7-10,15-20H2,1-6H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,7,27,30,31,32,2,6,3,4,12,16,13,15,18,22,19,21,25,28,26,5,11,14,23,8,29,10,17,20,24,9/E:(4,5,6)(11,12)(13,14)(15,16)(17,18)/rA:32cCCCCCCCCONCCCCCCNCCNCCCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;s20;s17s21;s20;d23;s23;s25;s26;s26;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H45N3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 14.7919 |
Area: | 739.964 |
Solvation: | -3.70719 |
Coulombic: | -44.4485 |
Bond Count [?]
All: | 33 |
Single: | 28 |
Double: | 5 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 443.665 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.27 |
LogP (Chemaxon): | 6.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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