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Chemical ID: 7119975
Chemical ID:
7119975
Name [?]:
1-[2-[(3,5-dimethylphenyl)carbamoyl]ethyl]-3,4,5,6-tetrahydro-2H-pyridine-4-carboxamide
SMILES [?]:
Cc1cc(cc(c1)NC(=O)CC[NH+]2CCC(CC2)C(=O)N)C
InChi [?]:
InChI=1/C17H25N3O2/c1-12-9-13(2)11-15(10-12)19-16(21)5-8-20-6-3-14(4-7-20)17(18)22/h9-11,14H,3-8H2,1-2H3,(H2,18,22)(H,19,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,15,17,11,14,18,12,3,7,5,2,4,16,6,9,19,21,8,13,10,20/E:(1,2)(3,4)(6,7)(10,11)(12,13)/rA:22nCCCCCCCNCOCCN+CCCCCCONC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s16;d19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H26N3O2+ |
All Atoms: | 48 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.9522 |
Area: | 531.059 |
Solvation: | -35.2287 |
Coulombic: | -10.2738 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 304.407 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | 1.02 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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