[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate

C22H19ClN2O4 — CID 4803801

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1cccnc1Cl)c1ccccc1
InChIInChI=1S/C22H19ClN2O4/c1-14-10-11-18(28-2)17(13-14)25-21(26)19(15-7-4-3-5-8-15)29-22(27)16-9-6-12-24-20(16)23/h3-13,19H,1-2H3,(H,25,26)
InChIKeyNBIRRGHTJKUEOV-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.59
Rot. Bonds6

About [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate

[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate (PubChem CID 4803801) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
PubChem CID4803801
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1cccnc1Cl)c1ccccc1
InChIInChI=1S/C22H19ClN2O4/c1-14-10-11-18(28-2)17(13-14)25-21(26)19(15-7-4-3-5-8-15)29-22(27)16-9-6-12-24-20(16)23/h3-13,19H,1-2H3,(H,25,26)
InChIKeyNBIRRGHTJKUEOV-UHFFFAOYSA-N
XLogP4.59
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-4-methylbenzoate
CID 42966348
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 3600454
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methylbenzoyl)benzoate
CID 3518860
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502430
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate
CID 42978003
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-aminopyrazine-2-carboxylate
CID 46675416
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,4-difluorobenzoate
CID 4853977
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 43063477
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23794735

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate (CID 4803801) is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate is COc1ccc(C)cc1NC(=O)C(OC(=O)c1cccnc1Cl)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is NBIRRGHTJKUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-14-10-11-18(28-2)17(13-14)25-21(26)19(15-7-4-3-5-8-15)29-22(27)16-9-6-12-24-20(16)23/h3-13,19H,1-2H3,(H,25,26).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate?
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 410.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 4803801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).