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Chemical ID: 5914575
Chemical ID:
5914575
Name [?]:
N-benzyl-2-(dimethylcarbamoyl-(3-ethoxypropyl)amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCOCCCN(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)N(C)C
InChi [?]:
InChI=1/C22H31N3O3S/c1-4-28-14-9-13-24(22(27)23(2)3)18-21(26)25(17-20-12-8-15-29-20)16-19-10-6-5-7-11-19/h5-8,10-12,15H,4,9,13-14,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,29,2,16,15,17,22,5,14,18,21,6,4,23,12,19,8,13,20,9,25,27,7,11,10,26,3,24/E:(2,3)(6,7)(10,11)/rA:29nCCOCCCNCCONCCCCCCCCCCCCSCONCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s11;s19;d20;s21;d22;s20s23;s7;d25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2457 |
Area: | 661.482 |
Solvation: | -5.29136 |
Coulombic: | -51.81 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 417.566 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.02 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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