1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide

C16H16ClN2O3+ — CID 2313031

IUPAC1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
SMILESO=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O3/c17-14-3-1-12(2-4-14)15(21)11-19-8-5-13(6-9-19)16(22)18-7-10-20/h1-6,8-9,20H,7,10-11H2/p+1
InChIKeyZDGKAPBBFJVVCE-UHFFFAOYSA-O
MW319.77 g/mol
LogP1.23
Rot. Bonds6

About 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide

1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide (PubChem CID 2313031) has the molecular formula C16H16ClN2O3+ and a molecular weight of 319.77 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
PubChem CID2313031
Molecular FormulaC16H16ClN2O3+
Molecular Weight319.77 g/mol
Exact Mass319.08
IUPAC Name1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
SMILESO=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O3/c17-14-3-1-12(2-4-14)15(21)11-19-8-5-13(6-9-19)16(22)18-7-10-20/h1-6,8-9,20H,7,10-11H2/p+1
InChIKeyZDGKAPBBFJVVCE-UHFFFAOYSA-O
XLogP1.23
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 3330637
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
4-chloro-N-[2-(2-hydroxyethylamino)ethyl]benzamide
CID 3082615
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
4-chloro-N-(5-hydroxypentyl)benzamide
CID 107318437
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
4-chloro-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 91449149
2-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
CID 137228567
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide (CID 2313031) is 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide is O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide?
The InChIKey is ZDGKAPBBFJVVCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15ClN2O3/c17-14-3-1-12(2-4-14)15(21)11-19-8-5-13(6-9-19)16(22)18-7-10-20/h1-6,8-9,20H,7,10-11H2/p+1.
What are the key properties of 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide?
1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide has a molecular weight of 319.77 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 2313031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).