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Chemical ID: 5902628
Chemical ID:
5902628
Name [?]:
4-[4-(2-phenylbutanoylamino)phenyl]-N,N-bis[4-[4-(2-phenylbutanoylamino)phenyl]piperazin-6-yl]-piperazine-1-carboxamide
SMILES [?]:
CCC(c1ccccc1)C(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)NCC
InChi [?]:
InChI=1/C23H30N4O2/c1-3-21(18-8-6-5-7-9-18)22(28)25-19-10-12-20(13-11-19)26-14-16-27(17-15-26)23(29)24-4-2/h5-13,21H,3-4,14-17H2,1-2H3,(H,24,29)(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,29,2,28,7,6,8,5,9,14,18,15,17,20,24,21,23,4,13,16,3,10,25,27,12,19,22,11,26/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:29cCCCCCCCCCCONCCCCCCNCCNCCCONCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;s21;s22;s19s23;s22;d25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30N4O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.15 |
Area: | 646.943 |
Solvation: | -4.02354 |
Coulombic: | -58.2371 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.51 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.29 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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