ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate

C19H17FN2O2 — CID 732002

IUPACethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1NCc1ccccc1
InChIInChI=1S/C19H17FN2O2/c1-2-24-19(23)16-12-21-17-9-8-14(20)10-15(17)18(16)22-11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3,(H,21,22)
InChIKeyPNIUFXDTWJHZQD-UHFFFAOYSA-N
MW324.36 g/mol
LogP4.16
Rot. Bonds5

About ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate

ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate (PubChem CID 732002) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
PubChem CID732002
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Nameethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1NCc1ccccc1
InChIInChI=1S/C19H17FN2O2/c1-2-24-19(23)16-12-21-17-9-8-14(20)10-15(17)18(16)22-11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3,(H,21,22)
InChIKeyPNIUFXDTWJHZQD-UHFFFAOYSA-N
XLogP4.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-fluoro-4-[(4-methylsulfinylphenyl)methylamino]quinoline-3-carboxylate
CID 133368806
ethyl 6-fluoro-4-(furan-2-ylmethylamino)quinoline-3-carboxylate
CID 732004
ethyl 4-(2,2-difluoroethylamino)-6-fluoroquinoline-3-carboxylate
CID 133368454
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117
ethyl 4-(benzylamino)-7-chloro-8-methylquinoline-3-carboxylate;hydrochloride
CID 2789452
ethyl 4-[[(2R)-2-hydroxypropyl]amino]-6-phenoxyquinoline-3-carboxylate
CID 1188199
ethyl 1-ethyl-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 44561081
[6-fluoro-4-[(4-methylphenyl)methylamino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 53333974
[4-[(2-ethoxyphenyl)methylamino]-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53333897
ethyl 4-[3-(dimethylamino)propylamino]-6-phenoxyquinoline-3-carboxylate
CID 172914482
bis[4-(benzylamino)quinolin-3-yl]methanone
CID 154508571
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate (CID 732002) is ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1NCc1ccccc1.
What is the InChIKey of ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate?
The InChIKey is PNIUFXDTWJHZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-2-24-19(23)16-12-21-17-9-8-14(20)10-15(17)18(16)22-11-13-6-4-3-5-7-13/h3-10,12H,2,11H2,1H3,(H,21,22).
What are the key properties of ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate?
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 732002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).