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Chemical ID: 7362569
Chemical ID:
7362569
Name [?]:
N-(2,3-dimethylphenyl)-4-(4-methyl-1-piperidyl)-3-nitro-benzamide
SMILES [?]:
Cc1cccc(c1C)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCC(CC3)C
InChi [?]:
InChI=1/C21H25N3O3/c1-14-9-11-23(12-10-14)19-8-7-17(13-20(19)24(26)27)21(25)22-18-6-4-5-15(2)16(18)3/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:27,1,8,4,3,5,13,14,23,25,22,26,17,24,2,7,12,6,15,16,10,9,21,18,11,19,20/E:(9,10)(11,12)(26,27)/CRV:24.5/rA:27nCCCCCCCCNCOCCCCCCN+OO-NCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s15;s21;s22;s23;s24;s21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O3 |
All Atoms: | 52 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.4481 |
Area: | 581.433 |
Solvation: | -9.08773 |
Coulombic: | -38.3549 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.442 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.01 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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