2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide

C15H20N2O2 — CID 149197882

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide
SMILESNC(=O)COCC=CCN1CCc2ccccc2C1
InChIInChI=1S/C15H20N2O2/c16-15(18)12-19-10-4-3-8-17-9-7-13-5-1-2-6-14(13)11-17/h1-6H,7-12H2,(H2,16,18)
InChIKeyXECQGSLEKVYUJK-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.10
Rot. Bonds6

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide (PubChem CID 149197882) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide
PubChem CID149197882
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide
SMILESNC(=O)COCC=CCN1CCc2ccccc2C1
InChIInChI=1S/C15H20N2O2/c16-15(18)12-19-10-4-3-8-17-9-7-13-5-1-2-6-14(13)11-17/h1-6H,7-12H2,(H2,16,18)
InChIKeyXECQGSLEKVYUJK-UHFFFAOYSA-N
XLogP1.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide (CID 149197882) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide is NC(=O)COCC=CCN1CCc2ccccc2C1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide?
The InChIKey is XECQGSLEKVYUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c16-15(18)12-19-10-4-3-8-17-9-7-13-5-1-2-6-14(13)11-17/h1-6H,7-12H2,(H2,16,18).
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide?
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide has a molecular weight of 260.34 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoxy]acetamide is sourced from PubChem (CID 149197882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).