4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide

C24H27N3O3 — CID 17481724

IUPAC4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C24H27N3O3/c1-4-26(5-2)24(30)19-10-12-20(13-11-19)25-23(29)16-22-21-9-7-6-8-18(21)14-15-27(22)17(3)28/h6-15,22H,4-5,16H2,1-3H3,(H,25,29)
InChIKeyPUZVZQJMDSRYRX-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.07
Rot. Bonds6

About 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide

4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide (PubChem CID 17481724) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide
PubChem CID17481724
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C24H27N3O3/c1-4-26(5-2)24(30)19-10-12-20(13-11-19)25-23(29)16-22-21-9-7-6-8-18(21)14-15-27(22)17(3)28/h6-15,22H,4-5,16H2,1-3H3,(H,25,29)
InChIKeyPUZVZQJMDSRYRX-UHFFFAOYSA-N
XLogP4.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 25356886
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 26009374
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 25354494
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-iodophenyl)acetamide
CID 43013559
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 78855597
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51707772
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
CID 11927706
N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
CID 30886465

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide (CID 17481724) is 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1.
What is the InChIKey of 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is PUZVZQJMDSRYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-26(5-2)24(30)19-10-12-20(13-11-19)25-23(29)16-22-21-9-7-6-8-18(21)14-15-27(22)17(3)28/h6-15,22H,4-5,16H2,1-3H3,(H,25,29).
What are the key properties of 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide?
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 405.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 17481724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).