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Chemical ID: 6795151
Chemical ID:
6795151
Name [?]:
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]ethyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)CCNC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C21H24N2O6/c1-26-16-5-3-14(11-18(16)27-2)7-9-22-20(24)8-10-23-21(25)15-4-6-17-19(12-15)29-13-28-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,24)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,10,5,22,4,23,11,16,12,17,7,26,28,6,21,3,24,8,25,14,19,13,18,15,20,2,9,29,27/rA:29nCOCCCCCCOCCCNCOCCNCOCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O6 |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.96423 |
Area: | 661.676 |
Solvation: | -8.57768 |
Coulombic: | -71.0238 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 400.425 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.94 |
LogP (Chemaxon): | 1.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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