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Chemical ID: 5901768
Chemical ID:
5901768
Name [?]:
3,3-dimethyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]-butanamide
SMILES [?]:
CCCCC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)CC(C)(C)C
InChi [?]:
InChI=1/C21H33N3O2/c1-5-6-7-20(26)24-14-12-23(13-15-24)18-10-8-17(9-11-18)22-19(25)16-21(2,3)4/h8-11H,5-7,12-16H2,1-4H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,24,25,26,2,3,4,15,17,14,18,9,11,8,12,22,16,13,20,5,23,19,10,7,21,6/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)/rA:26nCCCCCONCCNCCCCCCCCNCOCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H33N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5721 |
Area: | 610.33 |
Solvation: | -3.6861 |
Coulombic: | -42.4269 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 359.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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