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Chemical ID: 6038861
Chemical ID:
6038861
Name [?]:
N-benzyl-N-[2-[(1-methyl-3-phenyl-propyl)carbamoyl]ethyl]pyrazine-2-carboxamide
SMILES [?]:
CC(CCc1ccccc1)NC(=O)CCN(Cc2ccccc2)C(=O)c3cnccn3
InChi [?]:
InChI=1/C25H28N4O2/c1-20(12-13-21-8-4-2-5-9-21)28-24(30)14-17-29(19-22-10-6-3-7-11-22)25(31)23-18-26-15-16-27-23/h2-11,15-16,18,20H,12-14,17,19H2,1H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,8,21,7,9,20,22,6,10,19,23,3,4,14,29,30,15,27,17,2,5,18,26,12,24,28,31,11,16,13,25/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCCCCCCCCCCNCOCCNCCCCCCCCOCCNCCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2;s11;d12;s12;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s16;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2123 |
Area: | 675.483 |
Solvation: | -3.6748 |
Coulombic: | -51.4962 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 416.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.36 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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