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

C21H24N2O3 — CID 108948070

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
SMILESCOc1ccc(CCNC(=O)CC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H24N2O3/c1-26-19-8-6-16(7-9-19)10-12-22-20(24)14-21(25)23-13-11-17-4-2-3-5-18(17)15-23/h2-9H,10-15H2,1H3,(H,22,24)
InChIKeyNOSPSXIGEDTIAE-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.33
Rot. Bonds6

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide (PubChem CID 108948070) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
PubChem CID108948070
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
SMILESCOc1ccc(CCNC(=O)CC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H24N2O3/c1-26-19-8-6-16(7-9-19)10-12-22-20(24)14-21(25)23-13-11-17-4-2-3-5-18(17)15-23/h2-9H,10-15H2,1H3,(H,22,24)
InChIKeyNOSPSXIGEDTIAE-UHFFFAOYSA-N
XLogP2.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.33
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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171242
N-[2-(4-methoxyphenyl)ethyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944346
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111827994
3-(4-formylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108944698
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46650271
3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxo-N-(2-phenylethyl)propanamide
CID 108947958
2-(2,3-dihydroindol-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8704403
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-3-oxopropanamide
CID 108945714
3,4-dihydro-1H-isoquinolin-2-yl-[5-[2-(4-methoxyphenyl)ethylamino]-2-pyridinyl]methanone
CID 109191966
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946846
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108948151
N-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108948863

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide (CID 108948070) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide is COc1ccc(CCNC(=O)CC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide?
The InChIKey is NOSPSXIGEDTIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-19-8-6-16(7-9-19)10-12-22-20(24)14-21(25)23-13-11-17-4-2-3-5-18(17)15-23/h2-9H,10-15H2,1H3,(H,22,24).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide has a molecular weight of 352.43 g/mol, XLogP of 2.33, 6 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-(4-methoxyphenyl)ethyl]-3-oxopropanamide is sourced from PubChem (CID 108948070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).