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Chemical ID: 7114143
Chemical ID:
7114143
Name [?]:
3-methyl-N-[3-[(5-methyl-2-thienyl)methylamino]phenyl]-butanamide
SMILES [?]:
Cc1ccc(s1)CNc2cccc(c2)NC(=O)CC(C)C
InChi [?]:
InChI=1/C17H22N2OS/c1-12(2)9-17(20)19-15-6-4-5-14(10-15)18-11-16-8-7-13(3)21-16/h4-8,10,12,18H,9,11H2,1-3H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:20,21,1,11,10,12,3,4,18,14,7,19,2,9,13,5,16,8,15,17,6/E:(1,2)/rA:21nCCCCCSCNCCCCCCNCOCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s16;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2OS |
All Atoms: | 43 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0328 |
Area: | 538.445 |
Solvation: | -2.42828 |
Coulombic: | -33.2571 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 302.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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