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Chemical ID: 4084521
Chemical ID:
4084521
Name [?]:
N-benzyl-2-(4-ethylphenoxy)-N-(3-nitrophenyl)-acetamide
SMILES [?]:
CCc1ccc(cc1)OCC(=O)N(Cc2ccccc2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H22N2O4/c1-2-18-11-13-22(14-12-18)29-17-23(26)24(16-19-7-4-3-5-8-19)20-9-6-10-21(15-20)25(27)28/h3-15H,2,16-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,18,17,19,23,16,20,22,24,4,8,5,7,26,14,10,3,15,21,25,6,11,13,27,12,28,29,9/E:(4,5)(7,8)(11,12)(13,14)(27,28)/CRV:25.5/rA:29nCCCCCCCCOCCONCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s13;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.09859 |
Area: | 614.743 |
Solvation: | -10.27 |
Coulombic: | -37.1277 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 390.432 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.2 |
LogP (Chemaxon): | 5.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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