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Chemical ID: 6019614
Chemical ID:
6019614
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-sec-butylamino-N-(2-thienylmethyl)acetamide
SMILES [?]:
CCC(C)NCC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2
InChi [?]:
InChI=1/C21H30N2O3S/c1-5-16(2)22-14-21(24)23(15-18-7-6-12-27-18)11-10-17-8-9-19(25-3)20(13-17)26-4/h6-9,12-13,16,22H,5,10-11,14-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,4,21,19,2,25,24,13,14,11,10,26,17,6,22,3,12,23,15,16,7,5,9,8,20,18,27/rA:27cCCCCNCCONCCCCCCCCOCOCCCCCCS/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.84065 |
Area: | 645.666 |
Solvation: | -6.301 |
Coulombic: | -40.6769 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 390.541 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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