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Chemical ID: 6632005
Chemical ID:
6632005
Name [?]:
4-butoxy-N-[(2-hydroxy-5-methoxy-phenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2cc(ccc2O)OC
InChi [?]:
InChI=1/C21H25N3O5/c1-3-4-11-29-17-7-5-15(6-8-17)21(27)22-14-20(26)24-23-13-16-12-18(28-2)9-10-19(16)25/h5-10,12-13,25H,3-4,11,14H2,1-2H3,(H,22,27)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,29,2,3,8,10,7,11,24,25,4,22,20,15,9,21,6,23,26,16,12,14,19,18,27,17,13,28,5/E:(5,6)(7,8)/rA:29nCCCCOCCCCCCCONCCONNCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.78881 |
Area: | 672.937 |
Solvation: | -7.03462 |
Coulombic: | -70.7354 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 399.44 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.94 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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