ChemDB: Chemical Search
Download
Chemical ID: 4395743
Chemical ID:
4395743
Name [?]:
1-[(2-ethoxyphenyl)methyl]-4-pyrrolidin-1-yl-piperidine
SMILES [?]:
CCOc1ccccc1CN2CCC(CC2)N3CCCC3
InChi [?]:
InChI=1/C18H28N2O/c1-2-21-18-8-4-3-7-16(18)15-19-13-9-17(10-14-19)20-11-5-6-12-20/h3-4,7-8,17H,2,5-6,9-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,6,19,20,8,5,13,15,18,21,12,16,10,9,14,4,11,17,3/E:(5,6)(9,10)(11,12)(13,14)/rA:21nCCOCCCCCCCNCCCCCNCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s18;s19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H28N2O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.20774 |
Area: | 499.906 |
Solvation: | -3.28991 |
Coulombic: | -17.5588 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 288.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.32 |
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 |
---|