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Chemical ID: 5874131
Chemical ID:
5874131
Name [?]:
N-benzyl-3-(o-tolylcarbamoyl-(1-phenylethyl)amino)-propanamide
SMILES [?]:
Cc1ccccc1NC(=O)N(CCC(=O)NCc2ccccc2)C(C)c3ccccc3
InChi [?]:
InChI=1/C26H29N3O2/c1-20-11-9-10-16-24(20)28-26(31)29(21(2)23-14-7-4-8-15-23)18-17-25(30)27-19-22-12-5-3-6-13-22/h3-16,21H,17-19H2,1-2H3,(H,27,30)(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,25,21,29,20,22,28,30,4,5,3,19,23,27,31,6,13,12,17,2,24,18,26,7,14,9,16,8,11,15,10/E:(5,6)(7,8)(12,13)(14,15)/rA:31cCCCCCCCNCONCCCONCCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s11;s24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5376 |
Area: | 677.505 |
Solvation: | -3.40004 |
Coulombic: | -54.4913 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 415.527 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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