propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate

C19H23N2O3+ — CID 8827969

IUPACpropyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C[n+]2cccc(C)c2C)cc1
InChIInChI=1S/C19H22N2O3/c1-4-12-24-19(23)16-7-9-17(10-8-16)20-18(22)13-21-11-5-6-14(2)15(21)3/h5-11H,4,12-13H2,1-3H3/p+1
InChIKeyJDEFQLQWHXKRFT-UHFFFAOYSA-O
MW327.40 g/mol
LogP2.80
Rot. Bonds6

About propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate

propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate (PubChem CID 8827969) has the molecular formula C19H23N2O3+ and a molecular weight of 327.40 g/mol. Its IUPAC name is propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate
PubChem CID8827969
Molecular FormulaC19H23N2O3+
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Namepropyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C[n+]2cccc(C)c2C)cc1
InChIInChI=1S/C19H22N2O3/c1-4-12-24-19(23)16-7-9-17(10-8-16)20-18(22)13-21-11-5-6-14(2)15(21)3/h5-11H,4,12-13H2,1-3H3/p+1
InChIKeyJDEFQLQWHXKRFT-UHFFFAOYSA-O
XLogP2.80
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8717619
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114
propyl 4-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 115593329
propyl 4-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 2274683
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
propyl 4-[3-[(2-methylbenzoyl)amino]propanoylamino]benzoate
CID 26704483
propyl 4-[(3-methoxy-3-methylbutanoyl)amino]benzoate
CID 103021711
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
methyl-[2-(4-methylanilino)-2-oxoethyl]-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]azanium
CID 8588118
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
propyl 4-[[2-(3-methoxyphenoxy)acetyl]amino]benzoate
CID 19204042

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate (CID 8827969) is propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)C[n+]2cccc(C)c2C)cc1.
What is the InChIKey of propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
The InChIKey is JDEFQLQWHXKRFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2O3/c1-4-12-24-19(23)16-7-9-17(10-8-16)20-18(22)13-21-11-5-6-14(2)15(21)3/h5-11H,4,12-13H2,1-3H3/p+1.
What are the key properties of propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate?
propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 327.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(2,3-dimethylpyridin-1-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 8827969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).