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

C22H23ClN2O2 — CID 9306511

IUPACethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN[C@@H](C)c2ccccc2Cl)nc2ccccc2c1C
InChIInChI=1S/C22H23ClN2O2/c1-4-27-22(26)21-14(2)16-9-6-8-12-19(16)25-20(21)13-24-15(3)17-10-5-7-11-18(17)23/h5-12,15,24H,4,13H2,1-3H3/t15-/m0/s1
InChIKeyLAKPNAXRRORHRO-HNNXBMFYSA-N
MW382.89 g/mol
LogP5.22
Rot. Bonds6

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

ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate (PubChem CID 9306511) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
PubChem CID9306511
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Nameethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN[C@@H](C)c2ccccc2Cl)nc2ccccc2c1C
InChIInChI=1S/C22H23ClN2O2/c1-4-27-22(26)21-14(2)16-9-6-8-12-19(16)25-20(21)13-24-15(3)17-10-5-7-11-18(17)23/h5-12,15,24H,4,13H2,1-3H3/t15-/m0/s1
InChIKeyLAKPNAXRRORHRO-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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Related Compounds

ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
CID 9335156
ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
CID 9369280
ethyl 2-[[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]methyl]-4-methylquinoline-3-carboxylate
CID 38510345
2-(2,6-dichlorophenoxy)ethyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502470
ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate
CID 81378408
(2S,3S)-2-[(3-chloro-4-methylquinolin-2-yl)methylamino]-3-methylpentanoic acid
CID 122099978
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501904
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536600
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536301
2-[(3-ethoxycarbonyl-4-methylquinolin-2-yl)amino]acetic acid
CID 122047294
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
ethyl 4-methyl-2-[(1-oxoisoquinolin-2-yl)methyl]quinoline-3-carboxylate
CID 9354471

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate (CID 9306511) is ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(CN[C@@H](C)c2ccccc2Cl)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
The InChIKey is LAKPNAXRRORHRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-4-27-22(26)21-14(2)16-9-6-8-12-19(16)25-20(21)13-24-15(3)17-10-5-7-11-18(17)23/h5-12,15,24H,4,13H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[[(1S)-1-(2-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-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 9306511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).