Chemical ID: 5859016

CC(C)C(C(=O)NN=Cc1ccc(cc1)OCC#C)NC(=O)c2cccc(c2)Cl
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

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Descriptor Annotations

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