N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide

C17H24N2O2 — CID 16942824

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc2c(c1)CN(C(C)=O)CC2
InChIInChI=1S/C17H24N2O2/c1-4-13(5-2)17(21)18-16-7-6-14-8-9-19(12(3)20)11-15(14)10-16/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H,18,21)
InChIKeyLFCFSVSKLYPTFH-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.97
Rot. Bonds4

About N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide (PubChem CID 16942824) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
PubChem CID16942824
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc2c(c1)CN(C(C)=O)CC2
InChIInChI=1S/C17H24N2O2/c1-4-13(5-2)17(21)18-16-7-6-14-8-9-19(12(3)20)11-15(14)10-16/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H,18,21)
InChIKeyLFCFSVSKLYPTFH-UHFFFAOYSA-N
XLogP2.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105
2-ethyl-N-(1-methyl-2,3-dihydroindol-5-yl)butanamide
CID 110729318
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942823
2-ethyl-N-[7-(2-ethylbutanoylamino)-9H-fluoren-2-yl]butanamide
CID 9320374
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethoxyphenyl)acetamide
CID 16942838
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(3-methylphenyl)acetamide
CID 16942868
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzamide
CID 16942842
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzamide
CID 16942831
N-(2,3-dihydro-1H-inden-5-yl)-2-(hydroxymethyl)butanamide
CID 115186317
dimethyl (E)-2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]but-2-enedioate
CID 168568267

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide (CID 16942824) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc2c(c1)CN(C(C)=O)CC2.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide?
The InChIKey is LFCFSVSKLYPTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-13(5-2)17(21)18-16-7-6-14-8-9-19(12(3)20)11-15(14)10-16/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H,18,21).
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide has a molecular weight of 288.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethylbutanamide is sourced from PubChem (CID 16942824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).