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Chemical ID: 3943869
Chemical ID:
3943869
Name [?]:
N-[1-(2-furylmethylcarbamoylmethyl)-4-piperidyl]-3,4-dimethoxy-benzamide
SMILES [?]:
COc1ccc(cc1OC)C(=O)NC2CCN(CC2)CC(=O)NCc3ccco3
InChi [?]:
InChI=1/C21H27N3O5/c1-27-18-6-5-15(12-19(18)28-2)21(26)23-16-7-9-24(10-8-16)14-20(25)22-13-17-4-3-11-29-17/h3-6,11-12,16H,7-10,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,10,27,26,5,4,15,19,16,18,28,7,24,20,6,14,25,3,8,21,11,23,13,17,22,12,2,9,29/E:(7,8)(9,10)/rA:29nCOCCCCCCOCCONCCCNCCCCONCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;s15;s16;s17;s14s18;s17;s20;d21;s21;s23;s24;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.2761 |
Area: | 656.085 |
Solvation: | -8.12601 |
Coulombic: | -66.7209 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 401.456 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.96 |
LogP (Chemaxon): | 0.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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