Chemical ID: 6019649

Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CNCC=C
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

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