Chemical ID: 5877209

CCc1ccc(cc1)NC(=O)N(Cc2ccc(c(c2)OC)OCc3ccccc3)C(C)CCCN(CC)CC
Chemical ID:
5877209
Name [?]:
1-[(4-benzyloxy-3-methoxy-phenyl)methyl]-1-(4-diethylamino-1-methyl-butyl)-3-(4-ethylphenyl)-urea
SMILES [?]:
CCc1ccc(cc1)NC(=O)N(Cc2ccc(c(c2)OC)OCc3ccccc3)C(C)CCCN(CC)CC
InChi [?]:
InChI=1/C33H45N3O3/c1-6-27-16-19-30(20-17-27)34-33(37)36(26(4)13-12-22-35(7-2)8-3)24-29-18-21-31(32(23-29)38-5)39-25-28-14-10-9-11-15-28/h9-11,14-21,23,26H,6-8,12-13,22,24-25H2,1-5H3,(H,34,37)
InChi Info:
AuxInfo=1/1/N:1,37,39,31,21,2,36,38,27,26,28,33,32,25,29,4,8,15,5,7,16,34,19,13,23,30,3,24,14,6,17,18,10,9,35,12,11,20,22/E:(2,3)(7,8)(10,11)(14,15)(16,17)(19,20)/rA:39cCCCCCCCCNCONCCCCCCCOCOCCCCCCCCCCCCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s23;s24;d25;s26;d27;d24s28;s12;s30;s30;s32;s33;s34;s35;s36;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C33H45N3O3
All Atoms:39
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:13.5556
Area:794.642
Solvation:-6.31043
Coulombic:-52.7238
Bond Count [?]
All:41
Single:31
Double:10
Rotors:17
Chiral:0
Rigid Segments:12
Chemical Properties
Molecular Weight:531.729
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.82
LogP (Chemaxon):7.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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