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Chemical ID: 5933155
Chemical ID:
5933155
Name [?]:
5-[[benzo[1,3]dioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(1-piperidyl)ethyl]furan-2-carboxamide
SMILES [?]:
COc1ccc(cc1OC)CN(Cc2ccc3c(c2)OCO3)Cc4ccc(o4)C(=O)NCCN5CCCCC5
InChi [?]:
InChI=1/C30H37N3O6/c1-35-25-9-6-22(16-28(25)36-2)18-33(19-23-7-10-26-29(17-23)38-21-37-26)20-24-8-11-27(39-24)30(34)31-12-15-32-13-4-3-5-14-32/h6-11,16-17H,3-5,12-15,18-21H2,1-2H3,(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,10,37,36,38,5,15,25,4,16,26,32,35,39,33,7,19,11,13,23,21,6,14,24,3,17,27,8,18,29,31,34,12,30,2,9,22,20,28/E:(4,5)(13,14)/rA:39cCOCCCCCCOCCNCCCCCCCOCOCCCCCOCONCCNCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s12;s23;d24;s25;d26;s24s27;s27;d29;s29;s31;s32;s33;s34;s35;s36;s37;s34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H37N3O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5586 |
Area: | 822.748 |
Solvation: | -9.01007 |
Coulombic: | -71.0376 |
Bond Count [?]
All: | 43 |
Single: | 34 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 535.631 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.34 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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