Chemical ID: 5147002

CCOC(=O)c1cnc2ccccc2c1NCCCN(C)C
Chemical ID:
5147002
Name [?]:
ethyl 4-(3-dimethylaminopropylamino)quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2ccccc2c1NCCCN(C)C
InChi [?]:
InChI=1/C17H23N3O2/c1-4-22-17(21)14-12-19-15-9-6-5-8-13(15)16(14)18-10-7-11-20(2)3/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,21,22,2,12,11,18,13,10,17,19,7,14,6,9,15,4,16,8,20,5,3/E:(2,3)/rA:22nCCOCOCCNCCCCCCCNCCCNCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H23N3O2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.1695
Area:527.927
Solvation:-3.02866
Coulombic:-41.1391
Bond Count [?]
All:23
Single:17
Double:6
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:301.384
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.77
LogP (Chemaxon):2.28

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue