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Chemical ID: 5873110
Chemical ID:
5873110
Name [?]:
N-(1-adamantyl)-N-[(4-dimethylaminophenyl)methyl]-2-methyl-benzamide
SMILES [?]:
Cc1ccccc1C(=O)N(Cc2ccc(cc2)N(C)C)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C27H34N2O/c1-19-6-4-5-7-25(19)26(30)29(18-20-8-10-24(11-9-20)28(2)3)27-15-21-12-22(16-27)14-23(13-21)17-27/h4-11,21-23H,12-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,20,4,5,3,6,13,17,14,16,24,27,29,26,22,30,11,2,12,25,23,28,15,7,8,21,18,10,9/E:(2,3)(8,9)(10,11)(12,13,14)(15,16,17)(21,22,23)/rA:30nCCCCCCCCONCCCCCCCNCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s18;s10;s21;s22;s23;s24;s21s25;s25;s27;s23s28;s21s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1571 |
Area: | 576.221 |
Solvation: | -2.24848 |
Coulombic: | -27.0015 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.572 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.8 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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