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Chemical ID: 4566731
Chemical ID:
4566731
Name [?]:
N-[(4-isopropoxyphenyl)methyl]-N-[3-(4-isopropoxyphenyl)-4-methyl-pentyl]-acetamide
SMILES [?]:
CC(C)C(CCN(Cc1ccc(cc1)OC(C)C)C(=O)C)c2ccc(cc2)OC(C)C
InChi [?]:
InChI=1/C27H39NO3/c1-19(2)27(24-10-14-26(15-11-24)31-21(5)6)16-17-28(22(7)29)18-23-8-12-25(13-9-23)30-20(3)4/h8-15,19-21,27H,16-18H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,3,17,18,30,31,21,10,14,23,27,11,13,24,26,5,6,8,2,16,29,19,9,22,12,25,4,7,20,15,28/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:31cCCCCCCNCCCCCCCOCCCCOCCCCCCCOCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;s16;s7;d19;s19;s4;s22;d23;s24;d25;d22s26;s25;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H39NO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2685 |
Area: | 703.46 |
Solvation: | -4.31804 |
Coulombic: | -33.6684 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 425.603 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.96 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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