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

C20H22N2O2 — CID 108946045

IUPACN-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide
SMILESCN(Cc1ccccc1)C(=O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O2/c1-21(14-16-7-3-2-4-8-16)19(23)13-20(24)22-12-11-17-9-5-6-10-18(17)15-22/h2-10H,11-15H2,1H3
InChIKeyQBHZEBQCMKWLTC-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.62
Rot. Bonds4

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

N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide (PubChem CID 108946045) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide.

Molecular Properties

Compound NameN-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide
PubChem CID108946045
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide
SMILESCN(Cc1ccccc1)C(=O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O2/c1-21(14-16-7-3-2-4-8-16)19(23)13-20(24)22-12-11-17-9-5-6-10-18(17)15-22/h2-10H,11-15H2,1H3
InChIKeyQBHZEBQCMKWLTC-UHFFFAOYSA-N
XLogP2.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944328
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
3-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109023028
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N-benzyl-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108988971
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methylpyridine-3-carboxamide
CID 109105429
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
1-[(4-bromophenyl)methyl]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine;hydroiodide
CID 111293118
N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide
CID 108947316

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide?
The IUPAC name of N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide (CID 108946045) is N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide.
What is the SMILES notation for N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide?
The canonical SMILES for N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide is CN(Cc1ccccc1)C(=O)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide?
The InChIKey is QBHZEBQCMKWLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-21(14-16-7-3-2-4-8-16)19(23)13-20(24)22-12-11-17-9-5-6-10-18(17)15-22/h2-10H,11-15H2,1H3.
What are the key properties of N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide?
N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide has a molecular weight of 322.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-oxopropanamide is sourced from PubChem (CID 108946045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).