[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C18H19N3O6 — CID 9346554

IUPAC[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1cccc(NC(=O)CN(C)C(=O)COC(=O)c2cc[n+]([O-])cc2)c1
InChIInChI=1S/C18H19N3O6/c1-20(11-16(22)19-14-4-3-5-15(10-14)26-2)17(23)12-27-18(24)13-6-8-21(25)9-7-13/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyDWLDSXXCECGXAC-UHFFFAOYSA-N
MW373.37 g/mol
LogP0.58
Rot. Bonds7

About [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 9346554) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID9346554
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCOc1cccc(NC(=O)CN(C)C(=O)COC(=O)c2cc[n+]([O-])cc2)c1
InChIInChI=1S/C18H19N3O6/c1-20(11-16(22)19-14-4-3-5-15(10-14)26-2)17(23)12-27-18(24)13-6-8-21(25)9-7-13/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyDWLDSXXCECGXAC-UHFFFAOYSA-N
XLogP0.58
TPSA111.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834037
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290641
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540552
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-methylbenzoate
CID 9202484
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 40752824
methyl 4-[[2-(3-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]benzoate
CID 9418842
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 9344187
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288047
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
methyl N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 47129052
[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416445
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 34651074

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 9346554) is [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is COc1cccc(NC(=O)CN(C)C(=O)COC(=O)c2cc[n+]([O-])cc2)c1.
What is the InChIKey of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is DWLDSXXCECGXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-20(11-16(22)19-14-4-3-5-15(10-14)26-2)17(23)12-27-18(24)13-6-8-21(25)9-7-13/h3-10H,11-12H2,1-2H3,(H,19,22).
What are the key properties of [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 9346554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).