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Chemical ID: 4158866
Chemical ID:
4158866
Name [?]:
4-[(2-isopropylphenyl)carbamoylmethoxy]-N-phenethyl-benzamide
SMILES [?]:
CC(C)c1ccccc1NC(=O)COc2ccc(cc2)C(=O)NCCc3ccccc3
InChi [?]:
InChI=1/C26H28N2O3/c1-19(2)23-10-6-7-11-24(23)28-25(29)18-31-22-14-12-21(13-15-22)26(30)27-17-16-20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3,(H,27,30)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,3,29,28,30,6,7,27,31,5,8,17,19,16,20,25,24,13,2,26,18,15,4,9,11,21,23,10,12,22,14/E:(1,2)(4,5)(8,9)(12,13)(14,15)/rA:31nCCCCCCCCCNCOCOCCCCCCCONCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N2O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2686 |
Area: | 702.129 |
Solvation: | -5.2846 |
Coulombic: | -52.5625 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 416.512 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.14 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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