butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate

C18H20N2O5 — CID 9354869

IUPACbutyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COc2cccc[n+]2[O-])cc1
InChIInChI=1S/C18H20N2O5/c1-2-3-12-24-18(22)14-7-9-15(10-8-14)19-16(21)13-25-17-6-4-5-11-20(17)23/h4-11H,2-3,12-13H2,1H3,(H,19,21)
InChIKeyPEEBURLDCKKSOA-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.29
Rot. Bonds8

About butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate

butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate (PubChem CID 9354869) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate
PubChem CID9354869
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namebutyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COc2cccc[n+]2[O-])cc1
InChIInChI=1S/C18H20N2O5/c1-2-3-12-24-18(22)14-7-9-15(10-8-14)19-16(21)13-25-17-6-4-5-11-20(17)23/h4-11H,2-3,12-13H2,1H3,(H,19,21)
InChIKeyPEEBURLDCKKSOA-UHFFFAOYSA-N
XLogP2.29
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455
butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8717619
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3537065
butyl 4-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethoxy]benzoate
CID 7984519
butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate
CID 7762125
propyl 4-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 2274683
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
CID 74267716
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908720
butyl 4-(decanoylamino)benzoate
CID 3404776

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate (CID 9354869) is butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COc2cccc[n+]2[O-])cc1.
What is the InChIKey of butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate?
The InChIKey is PEEBURLDCKKSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-2-3-12-24-18(22)14-7-9-15(10-8-14)19-16(21)13-25-17-6-4-5-11-20(17)23/h4-11H,2-3,12-13H2,1H3,(H,19,21).
What are the key properties of butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate?
butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate has a molecular weight of 344.37 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate is sourced from PubChem (CID 9354869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).