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Chemical ID: 6632927
Chemical ID:
6632927
Name [?]:
4-butoxy-N-[(4-chlorophenyl)methyleneaminocarbamoylmethyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(cc2)Cl
InChi [?]:
InChI=1/C20H22ClN3O3/c1-2-3-12-27-18-10-6-16(7-11-18)20(26)22-14-19(25)24-23-13-15-4-8-17(21)9-5-15/h4-11,13H,2-3,12,14H2,1H3,(H,22,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,22,26,8,10,23,25,7,11,4,20,15,21,9,24,6,16,12,27,14,19,18,17,13,5/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCOCCCCCCCONCCONNCCCCCCCCl/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;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClN3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3444 |
Area: | 658.985 |
Solvation: | -5.13027 |
Coulombic: | -49.3588 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 387.86 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.05 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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