Chemical ID: 4552326

COc1ccc(cc1OC)CN(CCCN2CCOCC2)C(=O)Nc3cccc(c3)Cl
Chemical ID:
4552326
Name [?]:
3-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(3-morpholinopropyl)urea
SMILES [?]:
COc1ccc(cc1OC)CN(CCCN2CCOCC2)C(=O)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C23H30ClN3O4/c1-29-21-8-7-18(15-22(21)30-2)17-27(10-4-9-26-11-13-31-14-12-26)23(28)25-20-6-3-5-19(24)16-20/h3,5-8,15-16H,4,9-14,17H2,1-2H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,10,27,14,28,26,5,4,15,13,17,21,18,20,7,30,11,6,29,25,3,8,22,31,24,16,12,23,2,9,19/E:(11,12)(13,14)/rA:31nCOCCCCCCOCCNCCCNCCOCCCONCCCCCCCl/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;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H30ClN3O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:9.93633
Area:700.254
Solvation:-7.57002
Coulombic:-57.6898
Bond Count [?]
All:33
Single:26
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:447.955
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.76
LogP (Chemaxon):3.07

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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