ChemDB: Chemical Search
Download
Chemical ID: 4220769
Chemical ID:
4220769
Name [?]:
[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)-methanone
SMILES [?]:
COc1ccc(c(c1)OC)CN2CCN(CC2)C(=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C23H30N2O6/c1-27-18-7-6-16(19(14-18)28-2)15-24-8-10-25(11-9-24)23(26)17-12-20(29-3)22(31-5)21(13-17)30-4/h6-7,12-14H,8-11,15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,10,27,31,29,5,4,13,17,14,16,25,21,8,11,6,20,3,7,24,22,23,18,12,15,19,2,9,26,30,28/E:(3,4)(8,9)(10,11)(12,13)(20,21)(29,30)/rA:31nCOCCCCCCOCCNCCNCCCOCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s22;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N2O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.12888 |
Area: | 659.153 |
Solvation: | -9.34993 |
Coulombic: | -56.6427 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 430.494 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 2.1 |
LogP (Chemaxon): | 1.51 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|