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Chemical ID: 5856067
Chemical ID:
5856067
Name [?]:
3-chloro-N-[2-methyl-1-[(4-tert-butylphenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(cc1)C(C)(C)C)NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C23H28ClN3O2/c1-15(2)20(26-21(28)17-7-6-8-19(24)13-17)22(29)27-25-14-16-9-11-18(12-10-16)23(3,4)5/h6-15,20H,1-5H3,(H,26,28)(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,3,17,18,19,25,24,26,11,15,12,14,28,9,2,10,23,13,27,4,21,5,16,29,8,20,7,22,6/E:(1,2)(3,4,5)(9,10)(11,12)/rA:29cCCCCCONNCCCCCCCCCCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s16;s16;s4;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28ClN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1653 |
Area: | 664.378 |
Solvation: | -3.44419 |
Coulombic: | -44.4685 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 413.94 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 6.79 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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