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Chemical ID: 5902236
Chemical ID:
5902236
Name [?]:
N-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)N2CCN(CC2)c3ccc(cc3)NC(=O)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C29H31N3O4/c1-29(2,3)22-7-4-20(5-8-22)28(34)32-16-14-31(15-17-32)24-11-9-23(10-12-24)30-27(33)21-6-13-25-26(18-21)36-19-35-25/h4-13,18H,14-17,19H2,1-3H3,(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,9,29,6,10,21,23,20,24,30,15,17,14,18,33,35,8,28,5,22,19,31,32,26,11,2,25,16,13,27,12,36,34/E:(1,2,3)(4,5)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:36nCCCCCCCCCCCONCCNCCCCCCCCNCOCCCCCCOCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31N3O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1837 |
Area: | 737.258 |
Solvation: | -5.24772 |
Coulombic: | -62.4688 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 485.574 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.92 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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