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Chemical ID: 4130869
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
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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