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Chemical ID: 6146742

Chemical ID:

6146742

Name [?]:

ethyl 4-(2-ethylphenyl)amino-8-methoxy-quinoline-3-carboxylate

SMILES [?]:

CCc1ccccc1Nc2c3cccc(c3ncc2C(=O)OCC)OC

InChi [?]:

InChI=1/C21H22N2O3/c1-4-14-9-6-7-11-17(14)23-19-15-10-8-12-18(25-3)20(15)22-13-16(19)21(24)26-5-2/h6-13H,4-5H2,1-3H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,24,26,2,23,5,6,13,4,12,7,14,18,3,11,19,8,15,10,16,20,17,9,21,25,22/rA:26nCCCCCCCCNCCCCCCCNCCCOOCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;d10s18;s19;d20;s20;s22;s23;s15;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₂O₃
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	9.95646
Area:	556.608
Solvation:	-3.95875
Coulombic:	-44.5113

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	350.411
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.73
LogP (Chemaxon):	4.54

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value