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

C21H22N2O3 — CID 1187196

IUPACethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-25-16-10-11-19-17(12-16)20(18(14-22-19)21(24)26-4-2)23-13-15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyZPGNLZJITSLBES-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.42
Rot. Bonds7

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

ethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate (PubChem CID 1187196) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate
PubChem CID1187196
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1ccccc1
InChIInChI=1S/C21H22N2O3/c1-3-25-16-10-11-19-17(12-16)20(18(14-22-19)21(24)26-4-2)23-13-15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyZPGNLZJITSLBES-UHFFFAOYSA-N
XLogP4.42
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate (CID 1187196) is ethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(OCC)cc2c1NCc1ccccc1.
What is the InChIKey of ethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate?
The InChIKey is ZPGNLZJITSLBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-25-16-10-11-19-17(12-16)20(18(14-22-19)21(24)26-4-2)23-13-15-8-6-5-7-9-15/h5-12,14H,3-4,13H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate?
ethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-6-ethoxyquinoline-3-carboxylate is sourced from PubChem (CID 1187196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).