N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide

C20H21N3O3 — CID 108948166

IUPACN-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
SMILESCC(=O)Nc1cccc(NC(=O)CC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H21N3O3/c1-14(24)21-17-7-4-8-18(11-17)22-19(25)12-20(26)23-10-9-15-5-2-3-6-16(15)13-23/h2-8,11H,9-10,12-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyZZLKNOBFYLKVRC-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.56
Rot. Bonds4

About N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide

N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide (PubChem CID 108948166) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
PubChem CID108948166
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
SMILESCC(=O)Nc1cccc(NC(=O)CC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H21N3O3/c1-14(24)21-17-7-4-8-18(11-17)22-19(25)12-20(26)23-10-9-15-5-2-3-6-16(15)13-23/h2-8,11H,9-10,12-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyZZLKNOBFYLKVRC-UHFFFAOYSA-N
XLogP2.56
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108948151
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 7697869
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide
CID 108948179
N-(3-acetamidophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide
CID 108953400
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
N-(3-acetamidophenyl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942818
N-[3-[[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]acetamide
CID 110947378
N-(3-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108951413
N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948145
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948209

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The IUPAC name of N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide (CID 108948166) is N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide.
What is the SMILES notation for N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The canonical SMILES for N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide is CC(=O)Nc1cccc(NC(=O)CC(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The InChIKey is ZZLKNOBFYLKVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14(24)21-17-7-4-8-18(11-17)22-19(25)12-20(26)23-10-9-15-5-2-3-6-16(15)13-23/h2-8,11H,9-10,12-13H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide has a molecular weight of 351.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide is sourced from PubChem (CID 108948166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).