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Chemical ID: 7098038
Chemical ID:
7098038
Name [?]:
2-acetamido-3-(3,4-dimethoxyphenyl)-N-[1-(4-nitrobenzoyl)-4-piperidyl]-propanamide
SMILES [?]:
CC(=O)NC(Cc1ccc(c(c1)OC)OC)C(=O)NC2CCN(CC2)C(=O)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H30N4O7/c1-16(30)26-21(14-17-4-9-22(35-2)23(15-17)36-3)24(31)27-19-10-12-28(13-11-19)25(32)18-5-7-20(8-6-18)29(33)34/h4-9,15,19,21H,10-14H2,1-3H3,(H,26,30)(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,16,14,8,29,33,30,32,9,21,25,22,24,6,12,2,7,28,20,31,5,10,11,17,26,4,19,23,34,3,18,27,35,36,15,13/E:(5,6)(7,8)(10,11)(12,13)(33,34)/CRV:29.5/rA:36cCCONCCCCCCCCOCOCCONCCCNCCCOCCCCCCN+OO-/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10;s15;s5;d17;s17;s19;s20;s21;s22;s23;s20s24;s23;d26;s26;s28;d29;s30;d31;d28s32;s31;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N4O7 |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.33519 |
Area: | 748.668 |
Solvation: | -14.3815 |
Coulombic: | -81.3703 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 498.528 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 11 |
XLogP: | 2.09 |
LogP (Chemaxon): | 0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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