2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide

C17H22N2O — CID 135329525

IUPAC2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide
SMILESCCC(C(N)=O)(c1nccc2ccccc12)C(C)(C)C
InChIInChI=1S/C17H22N2O/c1-5-17(15(18)20,16(2,3)4)14-13-9-7-6-8-12(13)10-11-19-14/h6-11H,5H2,1-4H3,(H2,18,20)
InChIKeyBSRLNGPIUOUQMG-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.41
Rot. Bonds3

About 2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide

2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide (PubChem CID 135329525) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide
PubChem CID135329525
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide
SMILESCCC(C(N)=O)(c1nccc2ccccc12)C(C)(C)C
InChIInChI=1S/C17H22N2O/c1-5-17(15(18)20,16(2,3)4)14-13-9-7-6-8-12(13)10-11-19-14/h6-11H,5H2,1-4H3,(H2,18,20)
InChIKeyBSRLNGPIUOUQMG-UHFFFAOYSA-N
XLogP3.41
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide?
The IUPAC name of 2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide (CID 135329525) is 2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide.
What is the SMILES notation for 2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide?
The canonical SMILES for 2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide is CCC(C(N)=O)(c1nccc2ccccc12)C(C)(C)C.
What is the InChIKey of 2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide?
The InChIKey is BSRLNGPIUOUQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-5-17(15(18)20,16(2,3)4)14-13-9-7-6-8-12(13)10-11-19-14/h6-11H,5H2,1-4H3,(H2,18,20).
What are the key properties of 2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide?
2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide has a molecular weight of 270.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide is sourced from PubChem (CID 135329525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).