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Chemical ID: 5891570
Chemical ID:
5891570
Name [?]:
N-benzyl-5-[(2,3-dimethylphenyl)carbamoylamino]-2-pyrrolidin-1-yl-benzamide
SMILES [?]:
Cc1cccc(c1C)NC(=O)Nc2ccc(c(c2)C(=O)NCc3ccccc3)N4CCCC4
InChi [?]:
InChI=1/C27H30N4O2/c1-19-9-8-12-24(20(19)2)30-27(33)29-22-13-14-25(31-15-6-7-16-31)23(17-22)26(32)28-18-21-10-4-3-5-11-21/h3-5,8-14,17H,6-7,15-16,18H2,1-2H3,(H,28,32)(H2,29,30,33)
InChi Info:
AuxInfo=1/1/N:1,8,26,25,27,31,32,4,3,24,28,5,14,15,30,33,18,22,2,7,23,13,17,6,16,19,10,21,12,9,29,20,11/E:(4,5)(6,7)(10,11)(15,16)/rA:33nCCCCCCCCNCONCCCCCCCONCCCCCCCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;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: | 13.547 |
Area: | 704.24 |
Solvation: | -4.059 |
Coulombic: | -63.0041 |
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
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Experimental Annotations
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Descriptor Annotations
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