2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide

C23H19N2O2+ — CID 8829232

IUPAC2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C23H18N2O2/c26-23(17-25-15-14-18-8-4-5-9-19(18)16-25)24-21-12-6-7-13-22(21)27-20-10-2-1-3-11-20/h1-16H,17H2/p+1
InChIKeyFVBASWQDXLPVAF-UHFFFAOYSA-O
MW355.42 g/mol
LogP4.56
Rot. Bonds5

About 2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide

2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide (PubChem CID 8829232) has the molecular formula C23H19N2O2+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide
PubChem CID8829232
Molecular FormulaC23H19N2O2+
Molecular Weight355.42 g/mol
Exact Mass355.14
IUPAC Name2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C23H18N2O2/c26-23(17-25-15-14-18-8-4-5-9-19(18)16-25)24-21-12-6-7-13-22(21)27-20-10-2-1-3-11-20/h1-16H,17H2/p+1
InChIKeyFVBASWQDXLPVAF-UHFFFAOYSA-O
XLogP4.56
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.56
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

2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride
CID 126958746
2-(4-ethylpyridin-1-ium-1-yl)-N-(2-phenoxyphenyl)acetamide
CID 8857732
N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride
CID 45047019
N-(2-phenoxyphenyl)-2-phenylacetamide
CID 1121260
N-(2-methoxyphenyl)-2-(2-phenoxyanilino)acetamide
CID 7922855
N-(2-phenoxyphenyl)decanamide
CID 4091110
2-(cyclopropylamino)-N-(2-phenoxyphenyl)acetamide
CID 60647217
2-(2-chloroanilino)-N-(2-phenoxyphenyl)acetamide
CID 9098717
2-(3,4-dihydroxyphenyl)-N-(2-phenoxyphenyl)acetamide
CID 113199162
2-chloro-N-[(2-phenoxyphenyl)carbamoyl]acetamide
CID 43328802
4-indol-1-yl-4-oxo-N-(2-phenoxyphenyl)butanamide
CID 84552848
N-[3-oxo-3-(2-phenoxyanilino)propyl]naphthalene-1-carboxamide
CID 169183116

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide (CID 8829232) is 2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide is O=C(C[n+]1ccc2ccccc2c1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide?
The InChIKey is FVBASWQDXLPVAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N2O2/c26-23(17-25-15-14-18-8-4-5-9-19(18)16-25)24-21-12-6-7-13-22(21)27-20-10-2-1-3-11-20/h1-16H,17H2/p+1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide?
2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide has a molecular weight of 355.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide is sourced from PubChem (CID 8829232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).