Chemical ID: 6632005

CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2cc(ccc2O)OC
Chemical ID:
6632005
Name [?]:
4-butoxy-N-[(2-hydroxy-5-methoxy-phenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2cc(ccc2O)OC
InChi [?]:
InChI=1/C21H25N3O5/c1-3-4-11-29-17-7-5-15(6-8-17)21(27)22-14-20(26)24-23-13-16-12-18(28-2)9-10-19(16)25/h5-10,12-13,25H,3-4,11,14H2,1-2H3,(H,22,27)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,29,2,3,8,10,7,11,24,25,4,22,20,15,9,21,6,23,26,16,12,14,19,18,27,17,13,28,5/E:(5,6)(7,8)/rA:29nCCCCOCCCCCCCONCCONNCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25N3O5
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.78881
Area:672.937
Solvation:-7.03462
Coulombic:-70.7354
Bond Count [?]
All:30
Single:21
Double:9
Rotors:12
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:399.44
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:3.94
LogP (Chemaxon):2.58

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