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Chemical ID: 5863394
Chemical ID:
5863394
Name [?]:
3,4,5-trimethoxy-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]benzamide
SMILES [?]:
COc1ccc(c(c1OC)OC)CNCCNC(=O)c2cc(c(c(c2)OC)OC)OC
InChi [?]:
InChI=1/C22H30N2O7/c1-26-16-8-7-14(19(29-4)21(16)31-6)13-23-9-10-24-22(25)15-11-17(27-2)20(30-5)18(12-15)28-3/h7-8,11-12,23H,9-10,13H2,1-6H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,27,31,12,29,10,5,4,15,16,25,21,13,6,20,3,24,22,7,23,8,18,14,17,19,2,26,30,11,28,9/E:(2,3)(11,12)(17,18)(27,28)/rA:31nCOCCCCCCOCOCCNCCNCOCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6;s13;s14;s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s22;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N2O7 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.86469 |
Area: | 695.946 |
Solvation: | -10.534 |
Coulombic: | -73.5326 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 434.483 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 1.44 |
LogP (Chemaxon): | 0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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