ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate

C22H23ClN2O2 — CID 9335156

IUPACethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN[C@@H](C)c2ccc(Cl)cc2)nc2ccccc2c1C
InChIInChI=1S/C22H23ClN2O2/c1-4-27-22(26)21-14(2)18-7-5-6-8-19(18)25-20(21)13-24-15(3)16-9-11-17(23)12-10-16/h5-12,15,24H,4,13H2,1-3H3/t15-/m0/s1
InChIKeyFIXWIURMDBKPQS-HNNXBMFYSA-N
MW382.89 g/mol
LogP5.22
Rot. Bonds6

About ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate

ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate (PubChem CID 9335156) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
PubChem CID9335156
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Nameethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN[C@@H](C)c2ccc(Cl)cc2)nc2ccccc2c1C
InChIInChI=1S/C22H23ClN2O2/c1-4-27-22(26)21-14(2)18-7-5-6-8-19(18)25-20(21)13-24-15(3)16-9-11-17(23)12-10-16/h5-12,15,24H,4,13H2,1-3H3/t15-/m0/s1
InChIKeyFIXWIURMDBKPQS-HNNXBMFYSA-N
XLogP5.22
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate (CID 9335156) is ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(CN[C@@H](C)c2ccc(Cl)cc2)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
The InChIKey is FIXWIURMDBKPQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-4-27-22(26)21-14(2)18-7-5-6-8-19(18)25-20(21)13-24-15(3)16-9-11-17(23)12-10-16/h5-12,15,24H,4,13H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate has a molecular weight of 382.89 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 9335156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).