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Chemical ID: 4506896
Chemical ID:
4506896
Name [?]:
2-[2-imino-3-[2-(1-piperidyl)ethyl]benzoimidazol-1-yl]-1-(p-tolyl)ethanone
SMILES [?]:
Cc1ccc(cc1)C(=O)Cn2c3ccccc3n(c2=N)CCN4CCCCC4
InChi [?]:
InChI=1/C23H28N4O/c1-18-9-11-19(12-10-18)22(28)17-27-21-8-4-3-7-20(21)26(23(27)24)16-15-25-13-5-2-6-14-25/h3-4,7-12,24H,2,5-6,13-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,15,14,25,27,16,13,3,7,4,6,24,28,22,21,10,2,5,17,12,8,19,20,23,18,11,9/E:(5,6)(9,10)(11,12)(13,14)/rA:28nCCCCCCCCOCNCCCCCCNCNCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s11s18;w19;s18;s21;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3073 |
Area: | 616.336 |
Solvation: | -4.10107 |
Coulombic: | -39.0835 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 376.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.23 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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