2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide

C16H21N3O2 — CID 42537858

IUPAC2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide
SMILESCC(C)Cc1nc(OCC(N)=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C16H21N3O2/c1-10(2)7-14-12-6-4-3-5-11(12)13(8-17)16(19-14)21-9-15(18)20/h10H,3-7,9H2,1-2H3,(H2,18,20)
InChIKeyINMYOBFOUYINDZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.89
Rot. Bonds5

About 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide

2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide (PubChem CID 42537858) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide
PubChem CID42537858
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide
SMILESCC(C)Cc1nc(OCC(N)=O)c(C#N)c2c1CCCC2
InChIInChI=1S/C16H21N3O2/c1-10(2)7-14-12-6-4-3-5-11(12)13(8-17)16(19-14)21-9-15(18)20/h10H,3-7,9H2,1-2H3,(H2,18,20)
InChIKeyINMYOBFOUYINDZ-UHFFFAOYSA-N
XLogP1.89
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide?
The IUPAC name of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide (CID 42537858) is 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide.
What is the SMILES notation for 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide?
The canonical SMILES for 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide is CC(C)Cc1nc(OCC(N)=O)c(C#N)c2c1CCCC2.
What is the InChIKey of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide?
The InChIKey is INMYOBFOUYINDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10(2)7-14-12-6-4-3-5-11(12)13(8-17)16(19-14)21-9-15(18)20/h10H,3-7,9H2,1-2H3,(H2,18,20).
What are the key properties of 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide?
2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide has a molecular weight of 287.36 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetamide is sourced from PubChem (CID 42537858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).