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Chemical ID: 5856750
Chemical ID:
5856750
Name [?]:
3-chloro-N-[2-methyl-1-[(4-propoxyphenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CCCOc1ccc(cc1)C=NNC(=O)C(C(C)C)NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C22H26ClN3O3/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/h5-11,13-15,20H,4,12H2,1-3H3,(H,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,18,19,2,25,24,26,7,9,6,10,3,28,11,17,8,23,27,5,16,21,14,29,12,20,13,22,15,4/E:(2,3)(8,9)(10,11)/rA:29cCCCOCCCCCCCNNCOCCCCNCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26ClN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6947 |
Area: | 661.196 |
Solvation: | -4.83525 |
Coulombic: | -50.496 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 415.913 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.66 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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