N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide

C21H22N2O2 — CID 2095659

IUPACN-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
SMILESCC(C)(C)c1ccc(NC(=O)Cn2ccc3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)16-8-10-17(11-9-16)22-19(24)14-23-13-12-15-6-4-5-7-18(15)20(23)25/h4-13H,14H2,1-3H3,(H,22,24)
InChIKeyJLVZBQRVJMRIGM-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.94
Rot. Bonds3

About N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide

N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide (PubChem CID 2095659) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
PubChem CID2095659
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC NameN-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
SMILESCC(C)(C)c1ccc(NC(=O)Cn2ccc3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N2O2/c1-21(2,3)16-8-10-17(11-9-16)22-19(24)14-23-13-12-15-6-4-5-7-18(15)20(23)25/h4-13H,14H2,1-3H3,(H,22,24)
InChIKeyJLVZBQRVJMRIGM-UHFFFAOYSA-N
XLogP3.94
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2S)-butan-2-yl]phenyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354346
N-(2,6-dimethylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354354
N-(3-iodophenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354432
N-(4-tert-butylphenyl)-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 18165506
2-(5-methoxy-1-oxoisoquinolin-2-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2149362
N-(4-tert-butylphenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 7919313
N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7658806
N-(4-tert-butylphenyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 82030896
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
2-(5-amino-2-oxo-1-pyridinyl)-N-(4-tert-butylphenyl)acetamide
CID 82031681
N-(4-tert-butylphenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 34756761
N-(2-chloro-4-fluorophenyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354365

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide (CID 2095659) is N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide is CC(C)(C)c1ccc(NC(=O)Cn2ccc3ccccc3c2=O)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide?
The InChIKey is JLVZBQRVJMRIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-21(2,3)16-8-10-17(11-9-16)22-19(24)14-23-13-12-15-6-4-5-7-18(15)20(23)25/h4-13H,14H2,1-3H3,(H,22,24).
What are the key properties of N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide?
N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide has a molecular weight of 334.42 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(1-oxoisoquinolin-2-yl)acetamide is sourced from PubChem (CID 2095659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).