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Chemical ID: 4553047
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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