N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide

C14H14IN3O2 — CID 126467738

IUPACN-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide
SMILESNC(=O)C[n+]1cccc(NC(=O)c2ccccc2)c1.[I-]
InChIInChI=1S/C14H13N3O2.HI/c15-13(18)10-17-8-4-7-12(9-17)16-14(19)11-5-2-1-3-6-11;/h1-9H,10H2,(H2-,15,16,18,19);1H
InChIKeySFIVKHBOWKARPB-UHFFFAOYSA-N
MW383.19 g/mol
LogP-2.28
Rot. Bonds4

About N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide

N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide (PubChem CID 126467738) has the molecular formula C14H14IN3O2 and a molecular weight of 383.19 g/mol. Its IUPAC name is N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide.

Molecular Properties

Compound NameN-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide
PubChem CID126467738
Molecular FormulaC14H14IN3O2
Molecular Weight383.19 g/mol
Exact Mass383.01
IUPAC NameN-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide
SMILESNC(=O)C[n+]1cccc(NC(=O)c2ccccc2)c1.[I-]
InChIInChI=1S/C14H13N3O2.HI/c15-13(18)10-17-8-4-7-12(9-17)16-14(19)11-5-2-1-3-6-11;/h1-9H,10H2,(H2-,15,16,18,19);1H
InChIKeySFIVKHBOWKARPB-UHFFFAOYSA-N
XLogP-2.28
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboxamide;hydrochloride
CID 126959733
N-(1-phenacylpyridin-1-ium-3-yl)benzamide
CID 3104420
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
CID 11473169
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435
1-anilino-1-(1-phenacylpyridin-1-ium-3-carbonyl)urea
CID 87959157
molecular hydrogen;N-phenylbenzamide
CID 145238042
ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
CID 126957622
1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854307
4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 7064540
1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride
CID 146051594

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide?
The IUPAC name of N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide (CID 126467738) is N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide.
What is the SMILES notation for N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide?
The canonical SMILES for N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide is NC(=O)C[n+]1cccc(NC(=O)c2ccccc2)c1.[I-].
What is the InChIKey of N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide?
The InChIKey is SFIVKHBOWKARPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2.HI/c15-13(18)10-17-8-4-7-12(9-17)16-14(19)11-5-2-1-3-6-11;/h1-9H,10H2,(H2-,15,16,18,19);1H.
What are the key properties of N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide?
N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide has a molecular weight of 383.19 g/mol, XLogP of -2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-yl]benzamide iodide is sourced from PubChem (CID 126467738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).