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Chemical ID: 7020140
Chemical ID:
7020140
Name [?]:
N-[(4-isopentyloxyphenyl)-(4-methylbenzoyl)amino-methyl]-4-methyl-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)NC(c2ccc(cc2)OCCC(C)C)NC(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C28H32N2O3/c1-19(2)17-18-33-25-15-13-22(14-16-25)26(29-27(31)23-9-5-20(3)6-10-23)30-28(32)24-11-7-21(4)8-12-24/h5-16,19,26H,17-18H2,1-4H3,(H,29,31)(H,30,32)
InChi Info:
AuxInfo=1/1/N:22,23,1,33,3,7,29,31,4,6,28,32,13,17,14,16,20,19,21,2,30,12,5,27,15,11,8,25,10,24,9,26,18/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(23,24)(27,28)(29,30)(31,32)/gE:(1,2)/rA:33nCCCCCCCCONCCCCCCCOCCCCCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s21;s21;s11;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N2O3 |
All Atoms: | 65 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9459 |
Area: | 736.867 |
Solvation: | -4.47577 |
Coulombic: | -54.6992 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 444.565 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 7.24 |
LogP (Chemaxon): | 6.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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