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Chemical ID: 3945793
Chemical ID:
3945793
Name [?]:
N-[3-[(3-cyano-6,8-dimethyl-2-quinolyl)amino]propyl]-3,4,5-trimethoxy-benzamide
SMILES [?]:
Cc1cc(c2c(c1)cc(c(n2)NCCCNC(=O)c3cc(c(c(c3)OC)OC)OC)C#N)C
InChi [?]:
InChI=1/C25H28N4O4/c1-15-9-16(2)22-17(10-15)11-19(14-26)24(29-22)27-7-6-8-28-25(30)18-12-20(31-3)23(33-5)21(13-18)32-4/h9-13H,6-8H2,1-5H3,(H,27,29)(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,33,26,30,28,14,13,15,3,7,8,24,20,31,2,4,6,19,9,23,21,5,22,10,17,32,12,16,11,18,25,29,27/E:(3,4)(12,13)(20,21)(31,32)/rA:33nCCCCCCCCCCNNCCCNCOCCCCCCOCOCOCCNC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;d9;d5s10;s10;s12;s13;s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s21;s29;s9;t31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N4O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8073 |
Area: | 727.94 |
Solvation: | -7.39121 |
Coulombic: | -63.563 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 448.514 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.23 |
LogP (Chemaxon): | 3.22 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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