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Chemical ID: 5859016
Chemical ID:
5859016
Name [?]:
3-chloro-N-[2-methyl-1-[(4-prop-2-ynoxyphenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(cc1)OCC#C)NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C22H22ClN3O3/c1-4-12-29-19-10-8-16(9-11-19)14-24-26-22(28)20(15(2)3)25-21(27)17-6-5-7-18(23)13-17/h1,5-11,13-15,20H,12H2,2-3H3,(H,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:19,1,3,18,25,24,26,11,15,12,14,17,28,9,2,10,23,27,13,4,21,5,29,8,20,7,22,6,16/E:(2,3)(8,9)(10,11)/rA:29cCCCCCONNCCCCCCCOCCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;t18;s4;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5132 |
Area: | 671.36 |
Solvation: | -5.27076 |
Coulombic: | -52.2612 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 411.881 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.15 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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