ChemDB: Chemical Search
Download
Chemical ID: 5873217
Chemical ID:
5873217
Name [?]:
2-amino-1-[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-pentan-1-one
SMILES [?]:
CCC(C)C(C(=O)N1CCN(CC1)Cc2ccc3c(c2)OCO3)N
InChi [?]:
InChI=1/C18H27N3O3/c1-3-13(2)17(19)18(22)21-8-6-20(7-9-21)11-14-4-5-15-16(10-14)24-12-23-15/h4-5,10,13,17H,3,6-9,11-12,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,16,17,10,12,9,13,20,14,22,3,15,18,19,5,6,24,11,8,7,23,21/E:(6,7)(8,9)/rA:24cCCCCCCONCCNCCCCCCCCCOCON/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H27N3O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.47543 |
Area: | 543.532 |
Solvation: | -4.11287 |
Coulombic: | -50.682 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 333.425 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.61 |
LogP (Chemaxon): | 1.62 |
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 |
---|