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Chemical ID: 6019681
Chemical ID:
6019681
Name [?]:
2-allylamino-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccc(s1)CN(CCc2ccc(c(c2)OC)OC)C(=O)CNCC=C
InChi [?]:
InChI=1/C21H28N2O3S/c1-5-11-22-14-21(24)23(15-18-8-6-16(2)27-18)12-10-17-7-9-19(25-3)20(13-17)26-4/h5-9,13,22H,1,10-12,14-15H2,2-4H3
InChi Info:
AuxInfo=1/0/N:27,1,20,18,26,3,12,4,13,10,25,9,16,23,7,2,11,5,14,15,21,24,8,22,19,17,6/rA:27nCCCCCSCNCCCCCCCCOCOCCOCNCCC/rB:s1;d2;s3;d4;s2s5;s5;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: | 9.70978 |
Area: | 657.267 |
Solvation: | -6.7219 |
Coulombic: | -41.0747 |
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: | 1.81 |
LogP (Chemaxon): | 2.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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