2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide

C21H26N2O3 — CID 55450880

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)NC(C)CCc1ccco1
InChIInChI=1S/C21H26N2O3/c1-15(9-10-18-7-5-13-26-18)22-21(25)14-20-19-8-4-3-6-17(19)11-12-23(20)16(2)24/h3-8,13,15,20H,9-12,14H2,1-2H3,(H,22,25)
InChIKeyPNMALYNMRQFGDR-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.25
Rot. Bonds6

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide (PubChem CID 55450880) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide
PubChem CID55450880
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)NC(C)CCc1ccco1
InChIInChI=1S/C21H26N2O3/c1-15(9-10-18-7-5-13-26-18)22-21(25)14-20-19-8-4-3-6-17(19)11-12-23(20)16(2)24/h3-8,13,15,20H,9-12,14H2,1-2H3,(H,22,25)
InChIKeyPNMALYNMRQFGDR-UHFFFAOYSA-N
XLogP3.25
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120832144
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97309302
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
N-[4-(furan-2-yl)butan-2-yl]-3-oxobutanamide
CID 61251024
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-methyl-2-morpholin-4-ylbutyl)acetamide
CID 55519086
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-methyl-N-[1-(4-methylphenyl)ethyl]acetamide
CID 134054293
1-[4-[4-(furan-2-yl)butan-2-ylamino]piperidin-1-yl]ethanone
CID 43224097
N-[4-(furan-2-yl)butan-2-yl]-2-(methylamino)acetamide
CID 61249906
N-[(2R)-4-(furan-2-yl)butan-2-yl]-3-methylbutanamide
CID 94153264
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 97311343

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide (CID 55450880) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)NC(C)CCc1ccco1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide?
The InChIKey is PNMALYNMRQFGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15(9-10-18-7-5-13-26-18)22-21(25)14-20-19-8-4-3-6-17(19)11-12-23(20)16(2)24/h3-8,13,15,20H,9-12,14H2,1-2H3,(H,22,25).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide has a molecular weight of 354.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide is sourced from PubChem (CID 55450880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).