N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide

C17H22N2O2 — CID 71792780

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide
SMILESCCOCC(=O)NCC#CCN1CCc2ccccc2C1
InChIInChI=1S/C17H22N2O2/c1-2-21-14-17(20)18-10-5-6-11-19-12-9-15-7-3-4-8-16(15)13-19/h3-4,7-8H,2,9-14H2,1H3,(H,18,20)
InChIKeyVXWDFYFUYNUBBE-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.20
Rot. Bonds5

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide (PubChem CID 71792780) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide
PubChem CID71792780
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide
SMILESCCOCC(=O)NCC#CCN1CCc2ccccc2C1
InChIInChI=1S/C17H22N2O2/c1-2-21-14-17(20)18-10-5-6-11-19-12-9-15-7-3-4-8-16(15)13-19/h3-4,7-8H,2,9-14H2,1H3,(H,18,20)
InChIKeyVXWDFYFUYNUBBE-UHFFFAOYSA-N
XLogP1.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-(1-methylindol-3-yl)acetamide
CID 71792770
(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide
CID 56766035
1-acetyl-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]piperidine-4-carboxamide
CID 71792776
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-[(4-methoxyphenyl)methyl]urea
CID 71792825
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2-ethoxyacetamide
CID 7526117
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71792795
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990517
3-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]amino]-N,N-dimethylpropanamide
CID 91954795
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-[2-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-3-yl]-2-ethoxyacetamide chloride
CID 136821540
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide (CID 71792780) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide is CCOCC(=O)NCC#CCN1CCc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide?
The InChIKey is VXWDFYFUYNUBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-21-14-17(20)18-10-5-6-11-19-12-9-15-7-3-4-8-16(15)13-19/h3-4,7-8H,2,9-14H2,1H3,(H,18,20).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide has a molecular weight of 286.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-2-ethoxyacetamide is sourced from PubChem (CID 71792780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).