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Chemical ID: 5896535
Chemical ID:
5896535
Name [?]:
2-(4-benzyl-1-piperidyl)-5-(4-chlorobenzoyl)amino-N-(3-ethoxypropyl)benzamide
SMILES [?]:
CCOCCCNC(=O)c1cc(ccc1N2CCC(CC2)Cc3ccccc3)NC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C31H36ClN3O3/c1-2-38-20-6-17-33-31(37)28-22-27(34-30(36)25-9-11-26(32)12-10-25)13-14-29(28)35-18-15-24(16-19-35)21-23-7-4-3-5-8-23/h3-5,7-14,22,24H,2,6,15-21H2,1H3,(H,33,37)(H,34,36)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,5,24,28,33,37,34,36,13,14,18,20,6,17,21,4,22,11,23,19,32,35,12,10,15,30,8,38,7,29,16,31,9,3/E:(4,5)(7,8)(9,10)(11,12)(15,16)(18,19)/rA:38nCCOCCCNCOCCCCCCNCCCCCCCCCCCCNCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;s12;s29;d30;s30;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H36ClN3O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.4377 |
Area: | 844.578 |
Solvation: | -5.67671 |
Coulombic: | -59.0471 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 534.089 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.64 |
LogP (Chemaxon): | 5.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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