Chemical ID: 4130869

CCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2cc(c(c(c2)OC)OC)OC
Chemical ID:
4130869
Name [?]:
4-propoxy-N-[(3,4,5-trimethoxyphenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
CCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2cc(c(c(c2)OC)OC)OC
InChi [?]:
InChI=1/C22H27N3O6/c1-5-10-31-17-8-6-16(7-9-17)22(27)23-14-20(26)25-24-13-15-11-18(28-2)21(30-4)19(12-15)29-3/h6-9,11-13H,5,10,14H2,1-4H3,(H,23,27)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,27,31,29,2,7,9,6,10,3,25,21,19,14,20,8,5,24,22,15,23,11,13,18,17,16,12,26,30,28,4/E:(2,3)(6,7)(8,9)(11,12)(18,19)(28,29)/rA:31nCCCOCCCCCCCONCCONNCCCCCCCOCOCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s22;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H27N3O6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:7.31134
Area:685.523
Solvation:-9.82674
Coulombic:-67.9032
Bond Count [?]
All:32
Single:23
Double:9
Rotors:13
Chiral:1
Rigid Segments:11
Chemical Properties
Molecular Weight:429.466
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:3.2
LogP (Chemaxon):1.97

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