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Chemical ID: 4154731
Chemical ID:
4154731
Name [?]:
ethyl 4-(3,4-dimethylphenyl)amino-8-methyl-quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(cccc2c1Nc3ccc(c(c3)C)C)C
InChi [?]:
InChI=1/C21H22N2O2/c1-5-25-21(24)18-12-22-19-14(3)7-6-8-17(19)20(18)23-16-10-9-13(2)15(4)11-16/h6-12H,5H2,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,25,23,2,12,11,13,19,18,22,7,20,10,21,17,14,6,9,15,4,8,16,5,3/rA:25nCCOCOCCNCCCCCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;d18;s19;d20;d17s21;s21;s20;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.513 |
Area: | 549.609 |
Solvation: | -2.22724 |
Coulombic: | -37.2674 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.22 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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