[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate

C22H20N2O5 — CID 8791749

IUPAC[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C22H20N2O5/c1-15-8-9-19(28-2)18(14-15)23-21(25)20(16-6-4-3-5-7-16)29-22(26)17-10-12-24(27)13-11-17/h3-14,20H,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyKSIFVOCBBLMSDM-FQEVSTJZSA-N
MW392.41 g/mol
LogP3.17
Rot. Bonds6

About [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate

[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8791749) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8791749
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C22H20N2O5/c1-15-8-9-19(28-2)18(14-15)23-21(25)20(16-6-4-3-5-7-16)29-22(26)17-10-12-24(27)13-11-17/h3-14,20H,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyKSIFVOCBBLMSDM-FQEVSTJZSA-N
XLogP3.17
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate
CID 2665441
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate
CID 7667717
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-4-methylbenzoate
CID 42966348
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3-chloro-4,5-dimethoxybenzoate
CID 42978003
(2R)-2-methoxy-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 883174
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-(4-methylbenzoyl)benzoate
CID 3518860
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,4-difluorobenzoate
CID 4853977
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579975
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(tetrazol-1-yl)benzoate
CID 2665146
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 3600454

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 8791749) is [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate is COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)c1cc[n+]([O-])cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is KSIFVOCBBLMSDM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-15-8-9-19(28-2)18(14-15)23-21(25)20(16-6-4-3-5-7-16)29-22(26)17-10-12-24(27)13-11-17/h3-14,20H,1-2H3,(H,23,25)/t20-/m0/s1.
What are the key properties of [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8791749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).