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Chemical ID: 5535955
Chemical ID:
5535955
Name [?]:
4-methyl-N-[2-methyl-1-[[2-(p-tolylmethoxy)phenyl]methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
Cc1ccc(cc1)COc2ccccc2C=NNC(=O)C(C(C)C)NC(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C28H31N3O3/c1-19(2)26(30-27(32)23-15-11-21(4)12-16-23)28(33)31-29-17-24-7-5-6-8-25(24)34-18-22-13-9-20(3)10-14-22/h5-17,19,26H,18H2,1-4H3,(H,30,32)(H,31,33)
InChi Info:
AuxInfo=1/1/N:23,24,1,34,13,12,14,11,3,7,30,32,4,6,29,33,16,8,22,2,31,5,28,15,10,21,26,19,17,25,18,27,20,9/E:(1,2)(9,10)(11,12)(13,14)(15,16)/rA:34cCCCCCCCCOCCCCCCCNNCOCCCCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;w16;s17;s18;d19;s19;s21;s22;s22;s21;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31N3O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4594 |
Area: | 740.399 |
Solvation: | -5.05059 |
Coulombic: | -52.1404 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 457.564 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.85 |
LogP (Chemaxon): | 6.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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