3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide

C20H22N2O3 — CID 108946846

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCOc1ccccc1CNC(=O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O3/c1-25-18-9-5-4-7-16(18)13-21-19(23)12-20(24)22-11-10-15-6-2-3-8-17(15)14-22/h2-9H,10-14H2,1H3,(H,21,23)
InChIKeyNLNQJCUXBIQEMV-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.29
Rot. Bonds5

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide (PubChem CID 108946846) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
PubChem CID108946846
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCOc1ccccc1CNC(=O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O3/c1-25-18-9-5-4-7-16(18)13-21-19(23)12-20(24)22-11-10-15-6-2-3-8-17(15)14-22/h2-9H,10-14H2,1H3,(H,21,23)
InChIKeyNLNQJCUXBIQEMV-UHFFFAOYSA-N
XLogP2.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(2-methoxyphenyl)propanamide
CID 110371050
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9248409
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000050
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-3-oxopropanamide
CID 108945714
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948070
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215625
N-[(2,3-dimethoxyphenyl)methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947675
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108948151
3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946870
(5S)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 91636915
(5R)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 124863296
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111878192

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide (CID 108946846) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide is COc1ccccc1CNC(=O)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide?
The InChIKey is NLNQJCUXBIQEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-25-18-9-5-4-7-16(18)13-21-19(23)12-20(24)22-11-10-15-6-2-3-8-17(15)14-22/h2-9H,10-14H2,1H3,(H,21,23).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide has a molecular weight of 338.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide is sourced from PubChem (CID 108946846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).