1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone

C14H26N2O2 — CID 78914134

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H26N2O2/c1-18-9-7-15-10-14(17)16-8-6-12-4-2-3-5-13(12)11-16/h12-13,15H,2-11H2,1H3
InChIKeyARAHXJRUAGFFON-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.26
Rot. Bonds5

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone (PubChem CID 78914134) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone
PubChem CID78914134
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone
SMILESCOCCNCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H26N2O2/c1-18-9-7-15-10-14(17)16-8-6-12-4-2-3-5-13(12)11-16/h12-13,15H,2-11H2,1H3
InChIKeyARAHXJRUAGFFON-UHFFFAOYSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 107217441
2-(2-methoxyethylamino)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103532856
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 79281115
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 112625104
1-(3-ethylpiperidin-1-yl)-2-(2-methoxyethylamino)ethanone
CID 79281481
2-(2-methoxyethylamino)-1-(4-methylpiperidin-1-yl)ethanone;hydrochloride
CID 119675101
1-cyclohexyl-3-[1-[2-(2-methoxyethylamino)acetyl]piperidin-4-yl]urea
CID 119750507
1-[2-(2-methoxyethylamino)acetyl]piperidine-3-carboxamide
CID 78913900
1-[2-(2-methoxyethylamino)acetyl]piperidine-4-carboxylic acid
CID 79280780
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone
CID 79281707
1-[2-(2-methoxyethylamino)acetyl]-N-methylpiperidine-3-carboxamide
CID 103811077
2-(2-methoxyethylamino)-1-[3-(2-methylpropyl)piperidin-1-yl]ethanone
CID 119807853

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone (CID 78914134) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone is COCCNCC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone?
The InChIKey is ARAHXJRUAGFFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-18-9-7-15-10-14(17)16-8-6-12-4-2-3-5-13(12)11-16/h12-13,15H,2-11H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone has a molecular weight of 254.37 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone is sourced from PubChem (CID 78914134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).