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Chemical ID: 6019618
Chemical ID:
6019618
Name [?]:
2-allylamino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-thienylmethyl)acetamide
SMILES [?]:
COc1ccc(cc1OC)CCN(Cc2cccs2)C(=O)CNCC=C
InChi [?]:
InChI=1/C20H26N2O3S/c1-4-10-21-14-20(23)22(15-17-6-5-12-26-17)11-9-16-7-8-18(24-2)19(13-16)25-3/h4-8,12-13,21H,1,9-11,14-15H2,2-3H3
InChi Info:
AuxInfo=1/0/N:26,1,10,25,17,16,5,4,11,24,12,18,7,22,14,6,15,3,8,20,23,13,21,2,9,19/rA:26nCOCCCCCCOCCCNCCCCCSCOCNCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;d15;s16;d17;s15s18;s13;d20;s20;s22;s23;s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.16406 |
Area: | 635.092 |
Solvation: | -6.71323 |
Coulombic: | -41.2655 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 374.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.96 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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