[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

C21H19ClN2O3 — CID 8739186

IUPAC[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C21H19ClN2O3/c1-13-7-9-15(10-8-13)12-23-20(25)14(2)27-21(26)17-11-19(22)24-18-6-4-3-5-16(17)18/h3-11,14H,12H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyINPQDOPYLDGWLP-AWEZNQCLSA-N
MW382.85 g/mol
LogP4.06
Rot. Bonds5

About [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (PubChem CID 8739186) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
PubChem CID8739186
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(Cl)nc3ccccc23)cc1
InChIInChI=1S/C21H19ClN2O3/c1-13-7-9-15(10-8-13)12-23-20(25)14(2)27-21(26)17-11-19(22)24-18-6-4-3-5-16(17)18/h3-11,14H,12H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyINPQDOPYLDGWLP-AWEZNQCLSA-N
XLogP4.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 46626383
[1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 55352331
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739128
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 30339118
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395378
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2484411
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 42969454
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135788920

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (CID 8739186) is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is Cc1ccc(CNC(=O)[C@H](C)OC(=O)c2cc(Cl)nc3ccccc23)cc1.
What is the InChIKey of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The InChIKey is INPQDOPYLDGWLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-13-7-9-15(10-8-13)12-23-20(25)14(2)27-21(26)17-11-19(22)24-18-6-4-3-5-16(17)18/h3-11,14H,12H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate has a molecular weight of 382.85 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 8739186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).