N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride

C16H17ClN2O2 — CID 23724231

IUPACN-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride
SMILESCC(=O)Nc1cc[n+](C(C)C(=O)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C16H16N2O2.ClH/c1-12(16(20)14-6-4-3-5-7-14)18-10-8-15(9-11-18)17-13(2)19;/h3-12H,1-2H3;1H
InChIKeyISMAOSJCGZUVLT-UHFFFAOYSA-N
MW304.78 g/mol
LogP-0.62
Rot. Bonds4

About N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride

N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride (PubChem CID 23724231) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride.

Molecular Properties

Compound NameN-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride
PubChem CID23724231
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride
SMILESCC(=O)Nc1cc[n+](C(C)C(=O)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C16H16N2O2.ClH/c1-12(16(20)14-6-4-3-5-7-14)18-10-8-15(9-11-18)17-13(2)19;/h3-12H,1-2H3;1H
InChIKeyISMAOSJCGZUVLT-UHFFFAOYSA-N
XLogP-0.62
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Ximelegatran
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Benzamide, 2-chloro-N-4-pyridinyl-
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Y-27632 dihydrochloride
CID 9901617
3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
4-Methyl-N-4-pyridinylbenzamide
CID 84517
Phenatine
CID 120640
4-Pentyl-N-pyridin-3-yl-benzamide
CID 2796370
4-butyl-N-(pyridin-3-yl)benzamide
CID 4286311
2-phenyl-N-(pyridin-4-yl)butanamide
CID 427060

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride?
The IUPAC name of N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride (CID 23724231) is N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride.
What is the SMILES notation for N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride?
The canonical SMILES for N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride is CC(=O)Nc1cc[n+](C(C)C(=O)c2ccccc2)cc1.[Cl-].
What is the InChIKey of N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride?
The InChIKey is ISMAOSJCGZUVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.ClH/c1-12(16(20)14-6-4-3-5-7-14)18-10-8-15(9-11-18)17-13(2)19;/h3-12H,1-2H3;1H.
What are the key properties of N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride?
N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride has a molecular weight of 304.78 g/mol, XLogP of -0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-4-yl]acetamide chloride is sourced from PubChem (CID 23724231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).