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Chemical ID: 6552186
Chemical ID:
6552186
Name [?]:
2-chloro-N-[2-[(4-isopropylphenyl)methyleneaminocarbamoyl]ethyl]benzamide
SMILES [?]:
CC(C)c1ccc(cc1)C=NNC(=O)CCNC(=O)c2ccccc2Cl
InChi [?]:
InChI=1/C20H22ClN3O2/c1-14(2)16-9-7-15(8-10-16)13-23-24-19(25)11-12-22-20(26)17-5-3-4-6-18(17)21/h3-10,13-14H,11-12H2,1-2H3,(H,22,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,22,23,21,24,6,8,5,9,15,16,10,2,7,4,20,25,13,18,26,17,11,12,14,19/E:(1,2)(7,8)(9,10)/rA:26nCCCCCCCCCCNNCOCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.664 |
Area: | 619.948 |
Solvation: | -4.83468 |
Coulombic: | -40.8638 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 371.86 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.35 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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