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Chemical ID: 6652444
Chemical ID:
6652444
Name [?]:
3-methyl-N-[(2-prop-2-ynoxyphenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)NCC(=O)NN=Cc2ccccc2OCC#C
InChi [?]:
InChI=1/C20H19N3O3/c1-3-11-26-18-10-5-4-8-17(18)13-22-23-19(24)14-21-20(25)16-9-6-7-15(2)12-16/h1,4-10,12-13H,11,14H2,2H3,(H,21,25)(H,23,24)
InChi Info:
AuxInfo=1/1/N:26,1,25,19,20,4,3,18,5,21,24,7,16,11,2,6,17,22,12,8,10,15,14,13,9,23/rA:26nCCCCCCCCONCCONNCCCCCCCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97882 |
Area: | 610.954 |
Solvation: | -5.29504 |
Coulombic: | -51.2617 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 349.383 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.79 |
LogP (Chemaxon): | 2.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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