N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen

C14H20N2O2 — CID 143049261

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen
SMILESC=CC(=O)Nc1cccc2c1CN(C(C)=O)CC2.[H][H].[H][H]
InChIInChI=1S/C14H16N2O2.2H2/c1-3-14(18)15-13-6-4-5-11-7-8-16(10(2)17)9-12(11)13;;/h3-6H,1,7-9H2,2H3,(H,15,18);2*1H
InChIKeyWCALENSIFKBMNZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.21
Rot. Bonds2

About N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen (PubChem CID 143049261) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen
PubChem CID143049261
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen
SMILESC=CC(=O)Nc1cccc2c1CN(C(C)=O)CC2.[H][H].[H][H]
InChIInChI=1S/C14H16N2O2.2H2/c1-3-14(18)15-13-6-4-5-11-7-8-16(10(2)17)9-12(11)13;;/h3-6H,1,7-9H2,2H3,(H,15,18);2*1H
InChIKeyWCALENSIFKBMNZ-UHFFFAOYSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide
CID 143049262
N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
CID 166411781
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 58777842
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 166414355
1-(5-methylidene-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 147230282
N-[6-[[2-[(2-acetyl-7-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide
CID 129064203
N-(2-aminophenyl)prop-2-enamide;ethane;molecular hydrogen
CID 145298068
8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175983212
N-(2-butan-2-yl-1-oxo-3H-isoindol-4-yl)prop-2-enamide
CID 178168025
1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 167916696

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen (CID 143049261) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen is C=CC(=O)Nc1cccc2c1CN(C(C)=O)CC2.[H][H].[H][H].
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen?
The InChIKey is WCALENSIFKBMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.2H2/c1-3-14(18)15-13-6-4-5-11-7-8-16(10(2)17)9-12(11)13;;/h3-6H,1,7-9H2,2H3,(H,15,18);2*1H.
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen has a molecular weight of 248.33 g/mol, XLogP of 2.21, 2 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-8-yl)prop-2-enamide;molecular hydrogen is sourced from PubChem (CID 143049261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).