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Chemical ID: 5901720
Chemical ID:
5901720
Name [?]:
N-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-2-phenyl-butanamide
SMILES [?]:
CCC(CC)C(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)C(CC)c3ccccc3
InChi [?]:
InChI=1/C26H35N3O2/c1-4-20(5-2)26(31)29-18-16-28(17-19-29)23-14-12-22(13-15-23)27-25(30)24(6-3)21-10-8-7-9-11-21/h7-15,20,24H,4-6,16-19H2,1-3H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,5,25,2,4,24,29,28,30,27,31,16,18,15,19,10,12,9,13,3,26,17,14,23,21,6,20,11,8,22,7/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:31cCCCCCCONCCNCCCCCCCCNCOCCCCCCCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;s24;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H35N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8301 |
Area: | 674.44 |
Solvation: | -4.03092 |
Coulombic: | -44.8702 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 421.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.91 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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