2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride

C16H17ClN2O3 — CID 2830247

IUPAC2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride
SMILESO=C(Cc1ccccc1)OCCNC(=O)c1ccc[nH+]c1.[Cl-]
InChIInChI=1S/C16H16N2O3.ClH/c19-15(11-13-5-2-1-3-6-13)21-10-9-18-16(20)14-7-4-8-17-12-14;/h1-8,12H,9-11H2,(H,18,20);1H
InChIKeyRRRMUSVBESYWEB-UHFFFAOYSA-N
MW320.78 g/mol
LogP-1.98
Rot. Bonds6

About 2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride

2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride (PubChem CID 2830247) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride.

Molecular Properties

Compound Name2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride
PubChem CID2830247
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride
SMILESO=C(Cc1ccccc1)OCCNC(=O)c1ccc[nH+]c1.[Cl-]
InChIInChI=1S/C16H16N2O3.ClH/c19-15(11-13-5-2-1-3-6-13)21-10-9-18-16(20)14-7-4-8-17-12-14;/h1-8,12H,9-11H2,(H,18,20);1H
InChIKeyRRRMUSVBESYWEB-UHFFFAOYSA-N
XLogP-1.98
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 5-1.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride?
The IUPAC name of 2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride (CID 2830247) is 2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride.
What is the SMILES notation for 2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride?
The canonical SMILES for 2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride is O=C(Cc1ccccc1)OCCNC(=O)c1ccc[nH+]c1.[Cl-].
What is the InChIKey of 2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride?
The InChIKey is RRRMUSVBESYWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.ClH/c19-15(11-13-5-2-1-3-6-13)21-10-9-18-16(20)14-7-4-8-17-12-14;/h1-8,12H,9-11H2,(H,18,20);1H.
What are the key properties of 2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride?
2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride has a molecular weight of 320.78 g/mol, XLogP of -1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-1-ium-3-carbonylamino)ethyl 2-phenylacetate chloride is sourced from PubChem (CID 2830247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).