[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate

C22H20N2O4 — CID 8791714

IUPAC[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cc[n+]([O-])cc2)c2ccccc2)c1
InChIInChI=1S/C22H20N2O4/c1-15-8-9-16(2)19(14-15)23-21(25)20(17-6-4-3-5-7-17)28-22(26)18-10-12-24(27)13-11-18/h3-14,20H,1-2H3,(H,23,25)/t20-/m1/s1
InChIKeyVYDIJIMTPFFSAJ-HXUWFJFHSA-N
MW376.41 g/mol
LogP3.47
Rot. Bonds5

About [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8791714) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8791714
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cc[n+]([O-])cc2)c2ccccc2)c1
InChIInChI=1S/C22H20N2O4/c1-15-8-9-16(2)19(14-15)23-21(25)20(17-6-4-3-5-7-17)28-22(26)18-10-12-24(27)13-11-18/h3-14,20H,1-2H3,(H,23,25)/t20-/m1/s1
InChIKeyVYDIJIMTPFFSAJ-HXUWFJFHSA-N
XLogP3.47
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791749
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2497329
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9064849
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321502

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 8791714) is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate is Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2cc[n+]([O-])cc2)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is VYDIJIMTPFFSAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15-8-9-16(2)19(14-15)23-21(25)20(17-6-4-3-5-7-17)28-22(26)18-10-12-24(27)13-11-18/h3-14,20H,1-2H3,(H,23,25)/t20-/m1/s1.
What are the key properties of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8791714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).