ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate

C20H19N2O3+ — CID 8829333

IUPACethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H18N2O3/c1-2-25-20(24)16-7-9-18(10-8-16)21-19(23)14-22-12-11-15-5-3-4-6-17(15)13-22/h3-13H,2,14H2,1H3/p+1
InChIKeyDYFHYSCXMYGDRX-UHFFFAOYSA-O
MW335.38 g/mol
LogP2.94
Rot. Bonds5

About ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate

ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate (PubChem CID 8829333) has the molecular formula C20H19N2O3+ and a molecular weight of 335.38 g/mol. Its IUPAC name is ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate
PubChem CID8829333
Molecular FormulaC20H19N2O3+
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Nameethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C20H18N2O3/c1-2-25-20(24)16-7-9-18(10-8-16)21-19(23)14-22-12-11-15-5-3-4-6-17(15)13-22/h3-13H,2,14H2,1H3/p+1
InChIKeyDYFHYSCXMYGDRX-UHFFFAOYSA-O
XLogP2.94
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide
CID 8829241
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393
ethyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 113098824
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
ethyl 4-[[3-oxo-3-(2-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954315
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
ethyl 4-[[2-[ethyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]benzoate
CID 2217901
butyl 4-[[2-(4-propylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8877385

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate (CID 8829333) is ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[n+]2ccc3ccccc3c2)cc1.
What is the InChIKey of ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate?
The InChIKey is DYFHYSCXMYGDRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18N2O3/c1-2-25-20(24)16-7-9-18(10-8-16)21-19(23)14-22-12-11-15-5-3-4-6-17(15)13-22/h3-13H,2,14H2,1H3/p+1.
What are the key properties of ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate?
ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate has a molecular weight of 335.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 8829333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).