butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate

C19H23N2O3+ — CID 8717619

IUPACbutyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[n+]2ccccc2C)cc1
InChIInChI=1S/C19H22N2O3/c1-3-4-13-24-19(23)16-8-10-17(11-9-16)20-18(22)14-21-12-6-5-7-15(21)2/h5-12H,3-4,13-14H2,1-2H3/p+1
InChIKeyUJMUCHDCUSGCIR-UHFFFAOYSA-O
MW327.40 g/mol
LogP2.88
Rot. Bonds7

About butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate

butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate (PubChem CID 8717619) has the molecular formula C19H23N2O3+ and a molecular weight of 327.40 g/mol. Its IUPAC name is butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate
PubChem CID8717619
Molecular FormulaC19H23N2O3+
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Namebutyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[n+]2ccccc2C)cc1
InChIInChI=1S/C19H22N2O3/c1-3-4-13-24-19(23)16-8-10-17(11-9-16)20-18(22)14-21-12-6-5-7-15(21)2/h5-12H,3-4,13-14H2,1-2H3/p+1
InChIKeyUJMUCHDCUSGCIR-UHFFFAOYSA-O
XLogP2.88
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8827969
butyl 4-[[2-(1-oxidopyridin-1-ium-2-yl)oxyacetyl]amino]benzoate
CID 9354869
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8877385
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
butyl 4-[(2-isocyanoacetyl)amino]benzoate
CID 58722505
butyl 4-[[2-[[amino(phenyl)methylidene]amino]oxyacetyl]amino]benzoate
CID 74267716
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate (CID 8717619) is butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C[n+]2ccccc2C)cc1.
What is the InChIKey of butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The InChIKey is UJMUCHDCUSGCIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O3/c1-3-4-13-24-19(23)16-8-10-17(11-9-16)20-18(22)14-21-12-6-5-7-15(21)2/h5-12H,3-4,13-14H2,1-2H3/p+1.
What are the key properties of butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 327.40 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 8717619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).