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Chemical ID: 4552325
Chemical ID:
4552325
Name [?]:
1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholinopropyl)-3-phenyl-urea
SMILES [?]:
COc1ccc(cc1OC)CN(CCCN2CCOCC2)C(=O)Nc3ccccc3
InChi [?]:
InChI=1/C23H31N3O4/c1-28-21-10-9-19(17-22(21)29-2)18-26(12-6-11-25-13-15-30-16-14-25)23(27)24-20-7-4-3-5-8-20/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,10,28,27,29,14,26,30,5,4,15,13,17,21,18,20,7,11,6,25,3,8,22,24,16,12,23,2,9,19/E:(4,5)(7,8)(13,14)(15,16)/rA:30nCOCCCCCCOCCNCCCNCCOCCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s12;d22;s22;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.08173 |
Area: | 665.531 |
Solvation: | -7.55655 |
Coulombic: | -57.6739 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 413.51 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.14 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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