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Chemical ID: 6317409
Chemical ID:
6317409
Name [?]:
3-(3,4-dichlorophenyl)-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholinopropyl)urea
SMILES [?]:
CCOc1ccc(cc1)CN(CCCN2CCOCC2)C(=O)Nc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C23H29Cl2N3O3/c1-2-31-20-7-4-18(5-8-20)17-28(11-3-10-27-12-14-30-15-13-27)23(29)26-19-6-9-21(24)22(25)16-19/h4-9,16H,2-3,10-15,17H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,13,6,8,25,5,9,26,14,12,16,20,17,19,29,10,7,24,4,27,28,21,31,30,23,15,11,22,18,3/E:(4,5)(7,8)(12,13)(14,15)/rA:31nCCOCCCCCCCNCCCNCCOCCCONCCCCCCClCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s11;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29Cl2N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8767 |
Area: | 721.591 |
Solvation: | -5.16304 |
Coulombic: | -52.0295 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 466.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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