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Chemical ID: 5891568
Chemical ID:
5891568
Name [?]:
N-benzyl-5-[(2,4-dimethylphenyl)carbamoylamino]-2-pyrrolidin-1-yl-benzamide
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)Nc2ccc(c(c2)C(=O)NCc3ccccc3)N4CCCC4
InChi [?]:
InChI=1/C27H30N4O2/c1-19-10-12-24(20(2)16-19)30-27(33)29-22-11-13-25(31-14-6-7-15-31)23(17-22)26(32)28-18-21-8-4-3-5-9-21/h3-5,8-13,16-17H,6-7,14-15,18H2,1-2H3,(H,28,32)(H2,29,30,33)
InChi Info:
AuxInfo=1/1/N:1,8,26,25,27,31,32,24,28,3,14,4,15,30,33,7,18,22,2,6,23,13,17,5,16,19,10,21,12,9,29,20,11/E:(4,5)(6,7)(8,9)(14,15)/rA:33nCCCCCCCCNCONCCCCCCCONCCCCCCCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s16;s29;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5649 |
Area: | 706.189 |
Solvation: | -4.08979 |
Coulombic: | -62.9856 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.553 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.97 |
LogP (Chemaxon): | 5.05 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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