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Chemical ID: 6022795
Chemical ID:
6022795
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(3-ethoxypropylamino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
CCOCCCNCC(=O)N(Cc1ccc2c(c1)OCO2)Cc3c(ccs3)C
InChi [?]:
InChI=1/C21H28N2O4S/c1-3-25-9-4-8-22-12-21(24)23(14-20-16(2)7-10-28-20)13-17-5-6-18-19(11-17)27-15-26-18/h5-7,10-11,22H,3-4,8-9,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,5,14,15,25,6,4,26,18,8,12,22,20,24,13,16,17,23,9,7,11,10,3,21,19,27/rA:28nCCOCCCNCCONCCCCCCCOCOCCCCCSC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s11;s22;d23;s24;d25;s23s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3016 |
Area: | 651.8 |
Solvation: | -5.99345 |
Coulombic: | -49.7376 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 404.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.11 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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