2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide

C16H20N2O3 — CID 110886135

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)CCO
InChIInChI=1S/C16H20N2O3/c1-12(20)18-8-7-13-5-3-4-6-14(13)15(18)11-16(21)17(2)9-10-19/h3-8,15,19H,9-11H2,1-2H3
InChIKeyBGSUFSKKHPQNCK-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.40
Rot. Bonds4

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide (PubChem CID 110886135) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
PubChem CID110886135
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)CCO
InChIInChI=1S/C16H20N2O3/c1-12(20)18-8-7-13-5-3-4-6-14(13)15(18)11-16(21)17(2)9-10-19/h3-8,15,19H,9-11H2,1-2H3
InChIKeyBGSUFSKKHPQNCK-UHFFFAOYSA-N
XLogP1.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide (CID 110886135) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)CCO.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide?
The InChIKey is BGSUFSKKHPQNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(20)18-8-7-13-5-3-4-6-14(13)15(18)11-16(21)17(2)9-10-19/h3-8,15,19H,9-11H2,1-2H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide has a molecular weight of 288.35 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide is sourced from PubChem (CID 110886135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).