ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate

C21H21ClN2O2 — CID 1183959

IUPACethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCCc1ccccc1
InChIInChI=1S/C21H21ClN2O2/c1-3-26-21(25)17-13-24-19-14(2)18(22)10-9-16(19)20(17)23-12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyRACOLSVASGYWCP-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.03
Rot. Bonds6

About ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate

ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate (PubChem CID 1183959) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate
PubChem CID1183959
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Nameethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCCc1ccccc1
InChIInChI=1S/C21H21ClN2O2/c1-3-26-21(25)17-13-24-19-14(2)18(22)10-9-16(19)20(17)23-12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyRACOLSVASGYWCP-UHFFFAOYSA-N
XLogP5.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate (CID 1183959) is ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCCc1ccccc1.
What is the InChIKey of ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate?
The InChIKey is RACOLSVASGYWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-3-26-21(25)17-13-24-19-14(2)18(22)10-9-16(19)20(17)23-12-11-15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate?
ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate has a molecular weight of 368.86 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-8-methyl-4-(2-phenylethylamino)quinoline-3-carboxylate is sourced from PubChem (CID 1183959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).