2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide

C18H17N2O2+ — CID 8829241

IUPAC2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C18H16N2O2/c1-22-17-8-6-16(7-9-17)19-18(21)13-20-11-10-14-4-2-3-5-15(14)12-20/h2-12H,13H2,1H3/p+1
InChIKeyGAORUEOFWFLVOS-UHFFFAOYSA-O
MW293.35 g/mol
LogP2.77
Rot. Bonds4

About 2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide

2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide (PubChem CID 8829241) has the molecular formula C18H17N2O2+ and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide
PubChem CID8829241
Molecular FormulaC18H17N2O2+
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Name2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C18H16N2O2/c1-22-17-8-6-16(7-9-17)19-18(21)13-20-11-10-14-4-2-3-5-15(14)12-20/h2-12H,13H2,1H3/p+1
InChIKeyGAORUEOFWFLVOS-UHFFFAOYSA-O
XLogP2.77
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.77
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

ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate
CID 8829333
N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8829312
2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride
CID 126958746
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
N-(4-methoxyphenyl)-4-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzamide
CID 8876664
2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide
CID 8829232
2-(3-hydroxypyridin-1-ium-1-yl)-N-naphthalen-2-ylacetamide
CID 8751051
2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide
CID 8828745
2-(4-methoxyanilino)-N-phenylacetamide
CID 7636829
2-(4-methoxyphenyl)sulfonyl-N-phenylacetamide
CID 15451751
N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8828731
2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4130643

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide (CID 8829241) is 2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide?
The InChIKey is GAORUEOFWFLVOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2O2/c1-22-17-8-6-16(7-9-17)19-18(21)13-20-11-10-14-4-2-3-5-15(14)12-20/h2-12H,13H2,1H3/p+1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide?
2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide has a molecular weight of 293.35 g/mol, XLogP of 2.77, 4 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 8829241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).