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Chemical ID: 7120002
Chemical ID:
7120002
Name [?]:
N-(3,4-dimethylphenyl)-3-(4-phenyl-2,3,5,6-tetrahydropyrazin-1-yl)-propanamide
SMILES [?]:
Cc1ccc(cc1C)NC(=O)CC[NH+]2CCN(CC2)c3ccccc3
InChi [?]:
InChI=1/C21H27N3O/c1-17-8-9-19(16-18(17)2)22-21(25)10-11-23-12-14-24(15-13-23)20-6-4-3-5-7-20/h3-9,16H,10-15H2,1-2H3,(H,22,25)/p+1
InChi Info:
AuxInfo=1/1/N:1,8,23,22,24,21,25,3,4,12,13,15,19,16,18,6,2,7,5,20,10,9,14,17,11/E:(4,5)(6,7)(12,13)(14,15)/rA:25nCCCCCCCCNCOCCN+CCNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N3O+ |
All Atoms: | 53 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.2405 |
Area: | 574.404 |
Solvation: | -33.6006 |
Coulombic: | 4.31925 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 338.467 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.64 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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