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Chemical ID: 6797159
Chemical ID:
6797159
Name [?]:
N-[2-(p-tolylmethylcarbamoyl)ethyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
Cc1ccc(cc1)CNC(=O)CCNC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C19H20N2O4/c1-13-2-4-14(5-3-13)11-21-18(22)8-9-20-19(23)15-6-7-16-17(10-15)25-12-24-16/h2-7,10H,8-9,11-12H2,1H3,(H,20,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,18,19,12,13,22,8,24,2,5,17,20,21,10,15,14,9,11,16,25,23/E:(2,3)(4,5)/rA:25nCCCCCCCCNCOCCNCOCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O4 |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80407 |
Area: | 587.163 |
Solvation: | -4.87502 |
Coulombic: | -58.4731 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 340.373 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.66 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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