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Chemical ID: 4509735
Chemical ID:
4509735
Name [?]:
1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)C2CCN(CC2)Cc3ccccc3Cl
InChi [?]:
InChI=1/C23H29ClN2O3/c1-28-21-8-7-17(15-22(21)29-2)9-12-25-23(27)18-10-13-26(14-11-18)16-19-5-3-4-6-20(19)24/h3-8,15,18H,9-14,16H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,10,25,26,24,27,5,4,11,17,21,12,18,20,7,22,6,16,23,28,3,8,14,29,13,19,15,2,9/E:(10,11)(13,14)/rA:29nCOCCCCCCOCCCNCOCCCNCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29ClN2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3099 |
Area: | 668.389 |
Solvation: | -6.39987 |
Coulombic: | -41.1553 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.941 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.53 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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