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Chemical ID: 6317598
Chemical ID:
6317598
Name [?]:
3-(3,4-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholinoethyl)urea
SMILES [?]:
COc1ccc(cc1)CN(CCN2CCOCC2)C(=O)Nc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C21H25Cl2N3O3/c1-28-18-5-2-16(3-6-18)15-26(9-8-25-10-12-29-13-11-25)21(27)24-17-4-7-19(22)20(23)14-17/h2-7,14H,8-13,15H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,5,7,23,4,8,24,12,11,14,18,15,17,27,9,6,22,3,25,26,19,29,28,21,13,10,20,2,16/E:(2,3)(5,6)(10,11)(12,13)/rA:29nCOCCCCCCCNCCNCCOCCCONCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s10;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25Cl2N3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5736 |
Area: | 666.644 |
Solvation: | -5.09246 |
Coulombic: | -51.982 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.38 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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