ChemDB: Chemical Search
Download
Chemical ID: 5522385
Chemical ID:
5522385
Name [?]:
1-benzyloxy-3-[2-(3-benzyloxy-2-hydroxy-propyl)aminoethylamino]propan-2-ol
SMILES [?]:
c1ccc(cc1)COCC(CNCCNCC(COCc2ccccc2)O)O
InChi [?]:
InChI=1/C22H32N2O4/c25-21(17-27-15-19-7-3-1-4-8-19)13-23-11-12-24-14-22(26)18-28-16-20-9-5-2-6-10-20/h1-10,21-26H,11-18H2
InChi Info:
AuxInfo=1/0/N:1,24,2,6,23,25,3,5,22,26,13,14,11,16,7,20,9,18,4,21,10,17,12,15,28,27,8,19/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:28cCCCCCCCOCCCNCCNCCCOCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s17;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H32N2O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.37911 |
Area: | 709.789 |
Solvation: | -9.36562 |
Coulombic: | -67.4857 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 388.501 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 1.13 |
LogP (Chemaxon): | 1.89 |
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 |
---|