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Chemical ID: 6915729
Chemical ID:
6915729
Name [?]:
N-[(4-aminocyclohexyl)methyl]-1-(2-methylamino-3-phenyl-propanoyl)-pyrrolidine-2-carboxamide
SMILES [?]:
CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC3CCC(CC3)N
InChi [?]:
InChI=1/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,8,7,9,15,6,10,16,23,27,24,26,14,4,21,5,22,25,3,17,18,11,28,2,20,13,19,12/E:(3,4)(6,7)(9,10)(11,12)/rA:28cCNCCCCCCCCCONCCCCCONCCCCCCCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s3;d11;s11;s13;s14;s15;s13s16;s17;d18;s18;s20;s21;s22;s23;s24;s25;s22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H34N4O2 |
All Atoms: | 62 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.0058 |
Area: | 629.78 |
Solvation: | -4.73872 |
Coulombic: | -59.3133 |
Bond Count [?]
All: | 30 |
Single: | 25 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.531 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 1.61 |
LogP (Chemaxon): | 1.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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