Chemical ID: 5875991

CC(C)(C)c1ccc(cc1)CN(CCc2ccc(c(c2)OC)OC)C(=O)Nc3cccc(c3)Cl
Chemical ID:
5875991
Name [?]:
3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-tert-butylphenyl)methyl]urea
SMILES [?]:
CC(C)(C)c1ccc(cc1)CN(CCc2ccc(c(c2)OC)OC)C(=O)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C28H33ClN2O3/c1-28(2,3)22-12-9-21(10-13-22)19-31(27(32)30-24-8-6-7-23(29)18-24)16-15-20-11-14-25(33-4)26(17-20)34-5/h6-14,17-18H,15-16,19H2,1-5H3,(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,3,4,24,22,30,31,29,7,9,16,6,10,17,14,13,20,33,11,15,8,5,32,28,18,19,25,2,34,27,12,26,23,21/E:(1,2,3)(9,10)(12,13)/rA:34nCCCCCCCCCCCNCCCCCCCCOCOCCONCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s12;d25;s25;s27;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H33ClN2O3
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:13.0762
Area:756.476
Solvation:-5.8357
Coulombic:-47.8277
Bond Count [?]
All:36
Single:26
Double:10
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:481.026
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.64
LogP (Chemaxon):7.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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