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Chemical ID: 4154249
Chemical ID:
4154249
Name [?]:
ethyl 4-benzylamino-6,8-dimethyl-quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(cc(cc2c1NCc3ccccc3)C)C
InChi [?]:
InChI=1/C21H22N2O2/c1-4-25-21(24)18-13-23-19-15(3)10-14(2)11-17(19)20(18)22-12-16-8-6-5-7-9-16/h5-11,13H,4,12H2,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,25,2,21,20,22,19,23,11,13,17,7,12,10,18,14,6,9,15,4,16,8,5,3/E:(6,7)(8,9)/rA:25nCCOCOCCNCCCCCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s12;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1905 |
Area: | 554.72 |
Solvation: | -2.67752 |
Coulombic: | -37.8652 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.93 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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