2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide

C24H32N2O3 — CID 8993026

IUPAC2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)NCCCc1ccccc1)CC2
InChIInChI=1S/C24H32N2O3/c1-3-28-22-15-20-12-14-26(17-21(20)16-23(22)29-4-2)18-24(27)25-13-8-11-19-9-6-5-7-10-19/h5-7,9-10,15-16H,3-4,8,11-14,17-18H2,1-2H3,(H,25,27)
InChIKeyNTULZUUZMDZWDY-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.59
Rot. Bonds10

About 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide

2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide (PubChem CID 8993026) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide
PubChem CID8993026
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide
SMILESCCOc1cc2c(cc1OCC)CN(CC(=O)NCCCc1ccccc1)CC2
InChIInChI=1S/C24H32N2O3/c1-3-28-22-15-20-12-14-26(17-21(20)16-23(22)29-4-2)18-24(27)25-13-8-11-19-9-6-5-7-10-19/h5-7,9-10,15-16H,3-4,8,11-14,17-18H2,1-2H3,(H,25,27)
InChIKeyNTULZUUZMDZWDY-UHFFFAOYSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 8993451
N-[(2-chlorophenyl)methyl]-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992948
2-[[2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylacetamide
CID 8993438
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-diethylphenyl)acetamide
CID 8992967
N-(1,3-benzodioxol-5-ylmethyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992902
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropylcarbamoyl)acetamide
CID 8993209
N-(2,3-dichlorophenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8993006
2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 86895331
1-[2-oxo-2-(3-phenylpropylamino)ethyl]piperidine-4-carboxylic acid
CID 119908236
N-(2-chloro-4-methylphenyl)-2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8992890
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8993348

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide (CID 8993026) is 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide is CCOc1cc2c(cc1OCC)CN(CC(=O)NCCCc1ccccc1)CC2.
What is the InChIKey of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide?
The InChIKey is NTULZUUZMDZWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-3-28-22-15-20-12-14-26(17-21(20)16-23(22)29-4-2)18-24(27)25-13-8-11-19-9-6-5-7-10-19/h5-7,9-10,15-16H,3-4,8,11-14,17-18H2,1-2H3,(H,25,27).
What are the key properties of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide?
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide has a molecular weight of 396.53 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 8993026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).