1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

C16H18N3O2+ — CID 8854307

IUPAC1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCCc1ccc(NC(=O)C[n+]2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C16H17N3O2/c1-2-12-5-7-14(8-6-12)18-15(20)11-19-9-3-4-13(10-19)16(17)21/h3-10H,2,11H2,1H3,(H2-,17,18,20,21)/p+1
InChIKeyAHJHWRWDYMZWMO-UHFFFAOYSA-O
MW284.34 g/mol
LogP1.27
Rot. Bonds5

About 1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide

1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (PubChem CID 8854307) has the molecular formula C16H18N3O2+ and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID8854307
Molecular FormulaC16H18N3O2+
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Name1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCCc1ccc(NC(=O)C[n+]2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C16H17N3O2/c1-2-12-5-7-14(8-6-12)18-15(20)11-19-9-3-4-13(10-19)16(17)21/h3-10H,2,11H2,1H3,(H2-,17,18,20,21)/p+1
InChIKeyAHJHWRWDYMZWMO-UHFFFAOYSA-O
XLogP1.27
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 7064540
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
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 8831329
dimethyl 2-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 8854240
2-(3-acetylpyridin-1-ium-1-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 8830190
2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
CID 21176144
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
2-(4-ethylpyridin-1-ium-1-yl)-N-(4-methylphenyl)acetamide
CID 8857721
1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboxamide;hydrochloride
CID 126959733
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 8854307) is 1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is CCc1ccc(NC(=O)C[n+]2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is AHJHWRWDYMZWMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O2/c1-2-12-5-7-14(8-6-12)18-15(20)11-19-9-3-4-13(10-19)16(17)21/h3-10H,2,11H2,1H3,(H2-,17,18,20,21)/p+1.
What are the key properties of 1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide?
1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide has a molecular weight of 284.34 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8854307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).