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Chemical ID: 7038019
Chemical ID:
7038019
Name [?]:
N-[(4-isobutoxy-3-methoxy-phenyl)-(3-methylbenzoyl)amino-methyl]-3-methyl-benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)NC(c2ccc(c(c2)OC)OCC(C)C)NC(=O)c3cccc(c3)C
InChi [?]:
InChI=1/C28H32N2O4/c1-18(2)17-34-24-13-12-21(16-25(24)33-5)26(29-27(31)22-10-6-8-19(3)14-22)30-28(32)23-11-7-9-20(4)15-23/h6-16,18,26H,17H2,1-5H3,(H,29,31)(H,30,32)
InChi Info:
AuxInfo=1/1/N:23,24,1,34,19,4,30,3,31,5,29,13,14,7,33,17,21,22,2,32,12,6,28,15,16,11,8,26,10,25,9,27,18,20/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(19,20)(22,23)(27,28)(29,30)(31,32)/gE:(1,2)/rA:34cCCCCCCCCONCCCCCCCOCOCCCCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s21;s22;s22;s11;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N2O4 |
All Atoms: | 66 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9863 |
Area: | 740.672 |
Solvation: | -6.53049 |
Coulombic: | -60.5523 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 460.565 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.11 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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