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Chemical ID: 7038018
Chemical ID:
7038018
Name [?]:
N-[(4-isobutoxy-3-methoxy-phenyl)-(2-methylbenzoyl)amino-methyl]-2-methyl-benzamide
SMILES [?]:
Cc1ccccc1C(=O)NC(c2ccc(c(c2)OC)OCC(C)C)NC(=O)c3ccccc3C
InChi [?]:
InChI=1/C28H32N2O4/c1-18(2)17-34-24-15-14-21(16-25(24)33-5)26(29-27(31)22-12-8-6-10-19(22)3)30-28(32)23-13-9-7-11-20(23)4/h6-16,18,26H,17H2,1-5H3,(H,29,31)(H,30,32)
InChi Info:
AuxInfo=1/1/N:23,24,1,34,19,4,31,5,30,3,32,6,29,13,14,17,21,22,2,33,12,7,28,15,16,11,8,26,10,25,9,27,18,20/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(19,20)(22,23)(27,28)(29,30)(31,32)/gE:(1,2)/rA:34nCCCCCCCCONCCCCCCCOCOCCCCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;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;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N2O4 |
All Atoms: | 66 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7492 |
Area: | 723.433 |
Solvation: | -6.3366 |
Coulombic: | -60.8775 |
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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