Chemical ID: 4553047

COc1ccc(c(c1)CN(CCN2CCOCC2)C(=O)Nc3cccc(c3)Cl)OC
Chemical ID:
4553047
Name [?]:
3-(3-chlorophenyl)-1-[(2,5-dimethoxyphenyl)methyl]-1-(2-morpholinoethyl)urea
SMILES [?]:
COc1ccc(c(c1)CN(CCN2CCOCC2)C(=O)Nc3cccc(c3)Cl)OC
InChi [?]:
InChI=1/C22H28ClN3O4/c1-28-20-6-7-21(29-2)17(14-20)16-26(9-8-25-10-12-30-13-11-25)22(27)24-19-5-3-4-18(23)15-19/h3-7,14-15H,8-13,16H2,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,30,24,25,23,4,5,12,11,14,18,15,17,8,27,9,7,26,22,3,6,19,28,21,13,10,20,2,29,16/E:(10,11)(12,13)/rA:30nCOCCCCCCCNCCNCCOCCCONCCCCCCClOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s10;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s6;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H28ClN3O4
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:9.87489
Area:660.496
Solvation:-6.63751
Coulombic:-56.7431
Bond Count [?]
All:32
Single:25
Double:7
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:433.928
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.67
LogP (Chemaxon):3.02

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Experimental Annotations

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Descriptor Annotations

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