Chemical ID: 4405148

COc1ccccc1OCC(=O)N2CCN(CC2)C=O
Chemical ID:
4405148
Name [?]:
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbaldehyde
SMILES [?]:
COc1ccccc1OCC(=O)N2CCN(CC2)C=O
InChi [?]:
InChI=1/C14H18N2O4/c1-19-12-4-2-3-5-13(12)20-10-14(18)16-8-6-15(11-17)7-9-16/h2-5,11H,6-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,7,15,17,14,18,10,19,3,8,11,16,13,20,12,2,9/E:(6,7)(8,9)/rA:20nCOCCCCCCOCCONCCNCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H18N2O4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:3.92528
Area:478.22
Solvation:-8.03021
Coulombic:-43.7901
Bond Count [?]
All:21
Single:16
Double:5
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:278.304
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:0.09
LogP (Chemaxon):-0.29

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue