ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate

C23H27N3O3 — CID 172914482

IUPACethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Oc3ccccc3)cc2c1NCCCN(C)C
InChIInChI=1S/C23H27N3O3/c1-4-28-23(27)20-16-25-21-12-11-18(29-17-9-6-5-7-10-17)15-19(21)22(20)24-13-8-14-26(2)3/h5-7,9-12,15-16H,4,8,13-14H2,1-3H3,(H,24,25)
InChIKeyKSXNYBUESGPIRA-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.57
Rot. Bonds9

About ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate

ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate (PubChem CID 172914482) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate
PubChem CID172914482
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Oc3ccccc3)cc2c1NCCCN(C)C
InChIInChI=1S/C23H27N3O3/c1-4-28-23(27)20-16-25-21-12-11-18(29-17-9-6-5-7-10-17)15-19(21)22(20)24-13-8-14-26(2)3/h5-7,9-12,15-16H,4,8,13-14H2,1-3H3,(H,24,25)
InChIKeyKSXNYBUESGPIRA-UHFFFAOYSA-N
XLogP4.57
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(2R)-2-hydroxypropyl]amino]-6-phenoxyquinoline-3-carboxylate
CID 1188199
ethyl 6-(6-cyano-3-pyridinyl)-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate
CID 66716682
diethyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 1078338
3-O-ethyl 6-O-methyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 725474
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600
ethyl 6-ethoxy-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 705522
ethyl 6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 46397911
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
3-[[3,6-bis(ethoxycarbonyl)quinolin-4-yl]amino]propyl-dimethylazanium
CID 3354208
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117
ethyl 6-ethoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 1187166
ethyl 4-(prop-2-enylamino)quinoline-3-carboxylate
CID 13295816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate (CID 172914482) is ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Oc3ccccc3)cc2c1NCCCN(C)C.
What is the InChIKey of ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate?
The InChIKey is KSXNYBUESGPIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-28-23(27)20-16-25-21-12-11-18(29-17-9-6-5-7-10-17)15-19(21)22(20)24-13-8-14-26(2)3/h5-7,9-12,15-16H,4,8,13-14H2,1-3H3,(H,24,25).
What are the key properties of ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate?
ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate is sourced from PubChem (CID 172914482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).