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Chemical ID: 4671824
Chemical ID:
4671824
Name [?]:
1-(4-chlorophenyl)-2-[2-imino-3-[2-(1-piperidyl)ethyl]benzoimidazol-1-yl]-ethanone
SMILES [?]:
c1ccc2c(c1)n(c(=N)n2CC(=O)c3ccc(cc3)Cl)CCN4CCCCC4
InChi [?]:
InChI=1/C22H25ClN4O/c23-18-10-8-17(9-11-18)21(28)16-27-20-7-3-2-6-19(20)26(22(27)24)15-14-25-12-4-1-5-13-25/h2-3,6-11,24H,1,4-5,12-16H2
InChi Info:
AuxInfo=1/0/N:26,1,2,25,27,6,3,15,19,16,18,24,28,22,21,11,14,17,5,4,12,8,20,9,23,7,10,13/E:(4,5)(8,9)(10,11)(12,13)/rA:28nCCCCCCNCNNCCOCCCCCCClCCNCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;w8;s4s8;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s7;s21;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25ClN4O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5282 |
Area: | 628.079 |
Solvation: | -4.17377 |
Coulombic: | -39.2075 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.913 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.42 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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