[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate

C22H20N2O4 — CID 55355394

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cccnc2Oc2ccccc2)c1
InChIInChI=1S/C22H20N2O4/c1-15-11-16(2)13-17(12-15)24-20(25)14-27-22(26)19-9-6-10-23-21(19)28-18-7-4-3-5-8-18/h3-13H,14H2,1-2H3,(H,24,25)
InChIKeyAHCRVZKRDAQKRC-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.29
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate (PubChem CID 55355394) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
PubChem CID55355394
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)c2cccnc2Oc2ccccc2)c1
InChIInChI=1S/C22H20N2O4/c1-15-11-16(2)13-17(12-15)24-20(25)14-27-22(26)19-9-6-10-23-21(19)28-18-7-4-3-5-8-18/h3-13H,14H2,1-2H3,(H,24,25)
InChIKeyAHCRVZKRDAQKRC-UHFFFAOYSA-N
XLogP4.29
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624378
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-phenoxypyridine-3-carboxylate
CID 36609935
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715032
N-(3-methylphenyl)-2-phenoxypyridine-3-carboxamide
CID 24513585
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497885
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
CID 18171085
[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
CID 16617205
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497957
(2-methoxy-5-methylphenyl)methyl 2-phenoxypyridine-3-carboxylate
CID 18197147
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240119
N'-(4-methylphenyl)-2-phenoxypyridine-3-carbohydrazide
CID 2812497

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate (CID 55355394) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate is Cc1cc(C)cc(NC(=O)COC(=O)c2cccnc2Oc2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate?
The InChIKey is AHCRVZKRDAQKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15-11-16(2)13-17(12-15)24-20(25)14-27-22(26)19-9-6-10-23-21(19)28-18-7-4-3-5-8-18/h3-13H,14H2,1-2H3,(H,24,25).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate is sourced from PubChem (CID 55355394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).