Chemical ID: 7098031

CCOc1ccc(cc1)NC(=O)N2CCC(CC2)NC(=O)C(Cc3ccc(c(c3)OC)OC)NC(=O)C
Chemical ID:
7098031
Name [?]:
4-[2-acetamido-3-(3,4-dimethoxyphenyl)-propanoyl]amino-N-(4-ethoxyphenyl)-piperidine-1-carboxamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)N2CCC(CC2)NC(=O)C(Cc3ccc(c(c3)OC)OC)NC(=O)C
InChi [?]:
InChI=1/C27H36N4O6/c1-5-37-22-9-7-20(8-10-22)30-27(34)31-14-12-21(13-15-31)29-26(33)23(28-18(2)32)16-19-6-11-24(35-3)25(17-19)36-4/h6-11,17,21,23H,5,12-16H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,37,33,31,2,25,6,8,5,9,26,15,17,14,18,23,29,35,24,7,16,4,22,27,28,20,11,34,19,10,13,36,21,12,32,30,3/E:(7,8)(9,10)(12,13)(14,15)/rA:37cCCOCCCCCCNCONCCCCCNCOCCCCCCCCOCOCNCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s22;s34;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H36N4O6
All Atoms:73
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:9.59844
Area:775.175
Solvation:-9.78093
Coulombic:-90.1983
Bond Count [?]
All:39
Single:30
Double:9
Rotors:14
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:512.598
H-Bond Donors:3
H-Bond Acceptors:10
XLogP:2.14
LogP (Chemaxon):1.36

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue