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Chemical ID: 6019649
Chemical ID:
6019649
Name [?]:
2-allylamino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CNCC=C
InChi [?]:
InChI=1/C21H28N2O3S/c1-5-10-22-14-21(24)23(15-20-16(2)9-12-27-20)11-8-17-6-7-18(25-3)19(13-17)26-4/h5-7,9,12-13,22H,1,8,10-11,14-15H2,2-4H3
InChi Info:
AuxInfo=1/0/N:27,1,20,18,26,12,13,10,3,25,9,4,16,23,7,2,11,14,15,6,21,24,8,22,19,17,5/rA:27nCCCCSCCNCCCCCCCCOCOCCOCNCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3609 |
Area: | 633.501 |
Solvation: | -6.47662 |
Coulombic: | -41.3946 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 388.525 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.1 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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