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

C22H22F2N2O2 — CID 9369280

IUPACethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN[C@@H](C)c2ccc(F)cc2F)nc2ccccc2c1C
InChIInChI=1S/C22H22F2N2O2/c1-4-28-22(27)21-13(2)16-7-5-6-8-19(16)26-20(21)12-25-14(3)17-10-9-15(23)11-18(17)24/h5-11,14,25H,4,12H2,1-3H3/t14-/m0/s1
InChIKeyVCRUGJDUNSECCZ-AWEZNQCLSA-N
MW384.43 g/mol
LogP4.85
Rot. Bonds6

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

ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate (PubChem CID 9369280) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
PubChem CID9369280
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Nameethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN[C@@H](C)c2ccc(F)cc2F)nc2ccccc2c1C
InChIInChI=1S/C22H22F2N2O2/c1-4-28-22(27)21-13(2)16-7-5-6-8-19(16)26-20(21)12-25-14(3)17-10-9-15(23)11-18(17)24/h5-11,14,25H,4,12H2,1-3H3/t14-/m0/s1
InChIKeyVCRUGJDUNSECCZ-AWEZNQCLSA-N
XLogP4.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
CID 9306511
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536600
ethyl 2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate
CID 9335156
ethyl 2-[[2-(2-fluorophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8661348
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536301
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8668121
ethyl N-[1-(2,4-difluorophenyl)ethyl]carbamate
CID 60638339
ethyl 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylate
CID 162343089
ethyl 2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8667374
ethyl 2-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 30153795
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501904
[2-(2,5-difluorophenyl)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate (CID 9369280) is ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate is CCOC(=O)c1c(CN[C@@H](C)c2ccc(F)cc2F)nc2ccccc2c1C.
What is the InChIKey of ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
The InChIKey is VCRUGJDUNSECCZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c1-4-28-22(27)21-13(2)16-7-5-6-8-19(16)26-20(21)12-25-14(3)17-10-9-15(23)11-18(17)24/h5-11,14,25H,4,12H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate?
ethyl 2-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 4.85, 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-(2,4-difluorophenyl)ethyl]amino]methyl]-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 9369280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).