2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride

C18H18ClN2O2+ — CID 126958746

IUPAC2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride
SMILESCOc1ccccc1NC(=O)C[n+]1ccc2ccccc2c1.Cl
InChIInChI=1S/C18H16N2O2.ClH/c1-22-17-9-5-4-8-16(17)19-18(21)13-20-11-10-14-6-2-3-7-15(14)12-20;/h2-12H,13H2,1H3;1H/p+1
InChIKeyAWNBHJNXYHWECM-UHFFFAOYSA-O
MW329.81 g/mol
LogP3.20
Rot. Bonds4

About 2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride

2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride (PubChem CID 126958746) has the molecular formula C18H18ClN2O2+ and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride
PubChem CID126958746
Molecular FormulaC18H18ClN2O2+
Molecular Weight329.81 g/mol
Exact Mass329.11
IUPAC Name2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride
SMILESCOc1ccccc1NC(=O)C[n+]1ccc2ccccc2c1.Cl
InChIInChI=1S/C18H16N2O2.ClH/c1-22-17-9-5-4-8-16(17)19-18(21)13-20-11-10-14-6-2-3-7-15(14)12-20;/h2-12H,13H2,1H3;1H/p+1
InChIKeyAWNBHJNXYHWECM-UHFFFAOYSA-O
XLogP3.20
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 53.20
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-phenoxyphenyl)acetamide
CID 8829232
2-(2-hydroxyphenyl)-N-(2-methoxyphenyl)acetamide
CID 60615730
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
diethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 7447498
ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate
CID 8829333
2-benzylsulfonyl-N-(2-methoxyphenyl)acetamide
CID 4306504
2-anthracen-9-yl-N-(2-methoxyphenyl)acetamide
CID 102391843
N-(2-methoxyphenyl)-3-(methylamino)propanamide
CID 54773589
N-(2-methoxyphenyl)-3-oxo-3-phenylpropanamide
CID 7079
N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8828731
N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8829312
N-(2-methoxyphenyl)-N'-(2-propan-2-yloxyphenyl)propanediamide
CID 108955532

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride (CID 126958746) is 2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride is COc1ccccc1NC(=O)C[n+]1ccc2ccccc2c1.Cl.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride?
The InChIKey is AWNBHJNXYHWECM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2O2.ClH/c1-22-17-9-5-4-8-16(17)19-18(21)13-20-11-10-14-6-2-3-7-15(14)12-20;/h2-12H,13H2,1H3;1H/p+1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride?
2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride has a molecular weight of 329.81 g/mol, XLogP of 3.20, 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-(2-methoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 126958746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).