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Chemical ID: 6632735
Chemical ID:
6632735
Name [?]:
4-butoxy-N-[(4-nitrophenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H22N4O5/c1-2-3-12-29-18-10-6-16(7-11-18)20(26)21-14-19(25)23-22-13-15-4-8-17(9-5-15)24(27)28/h4-11,13H,2-3,12,14H2,1H3,(H,21,26)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,22,26,8,10,23,25,7,11,4,20,15,21,9,24,6,16,12,14,19,18,27,17,13,28,29,5/E:(4,5)(6,7)(8,9)(10,11)(27,28)/CRV:24.5/rA:29nCCCCOCCCCCCCONCCONNCCCCCCCN+OO-/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;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N4O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.88784 |
Area: | 674.7 |
Solvation: | -10.9797 |
Coulombic: | -59.396 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 398.413 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 4.2 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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