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Chemical ID: 5862121
Chemical ID:
5862121
Name [?]:
N-[1-[(3-bromo-4-butoxy-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1Br)C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2
InChi [?]:
InChI=1/C23H28BrN3O3/c1-4-5-13-30-20-12-11-17(14-19(20)24)15-25-27-23(29)21(16(2)3)26-22(28)18-9-7-6-8-10-18/h6-12,14-16,21H,4-5,13H2,1-3H3,(H,26,28)(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,20,21,2,3,28,27,29,26,30,8,7,4,10,13,19,9,25,11,6,18,23,16,12,14,22,15,24,17,5/E:(2,3)(7,8)(9,10)/rA:30cCCCCOCCCCCCBrCNNCOCCCCNCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;d16;s16;s18;s19;s19;s18;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28BrN3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2489 |
Area: | 680.437 |
Solvation: | -4.76207 |
Coulombic: | -51.0399 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 474.391 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.41 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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