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Chemical ID: 6632163
Chemical ID:
6632163
Name [?]:
N-[(3-allyl-2-hydroxy-phenyl)methyleneaminocarbamoylmethyl]-4-butoxy-benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2cccc(c2O)CC=C
InChi [?]:
InChI=1/C23H27N3O4/c1-3-5-14-30-20-12-10-18(11-13-20)23(29)24-16-21(27)26-25-15-19-9-6-8-17(7-4-2)22(19)28/h4,6,8-13,15,28H,2-3,5,7,14,16H2,1H3,(H,24,29)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,30,2,29,3,23,28,24,22,8,10,7,11,4,20,15,25,9,21,6,16,26,12,14,19,18,17,27,13,5/E:(10,11)(12,13)/rA:30nCCCCOCCCCCCCONCCONNCCCCCCCOCCC/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;s25;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6185 |
Area: | 701.541 |
Solvation: | -5.92003 |
Coulombic: | -66.5013 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 409.478 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 5.11 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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