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Chemical ID: 5976135
Chemical ID:
5976135
Name [?]:
2-bromo-N-(4-dimethylamino-3-pyrrolidin-1-ylcarbonyl-phenyl)-benzamide
SMILES [?]:
CN(C)c1ccc(cc1C(=O)N2CCCC2)NC(=O)c3ccccc3Br
InChi [?]:
InChI=1/C20H22BrN3O2/c1-23(2)18-10-9-14(13-16(18)20(26)24-11-5-6-12-24)22-19(25)15-7-3-4-8-17(15)21/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,3,22,23,14,15,21,24,6,5,13,16,8,7,20,9,25,4,18,10,26,17,2,12,19,11/E:(1,2)(5,6)(11,12)/rA:26nCNCCCCCCCCONCCCCNCOCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;d10;s10;s12;s13;s14;s12s15;s7;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22BrN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2528 |
Area: | 570.563 |
Solvation: | -4.0113 |
Coulombic: | -44.284 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 416.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.05 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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