2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide

C21H24N2O2 — CID 4968817

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
SMILESCC(=O)C(Cc1ccccc1)NC(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O2/c1-16(24)20(13-17-7-3-2-4-8-17)22-21(25)15-23-12-11-18-9-5-6-10-19(18)14-23/h2-10,20H,11-15H2,1H3,(H,22,25)
InChIKeyCJTQXPFGLSZXOE-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.36
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide (PubChem CID 4968817) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
PubChem CID4968817
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
SMILESCC(=O)C(Cc1ccccc1)NC(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O2/c1-16(24)20(13-17-7-3-2-4-8-17)22-21(25)15-23-12-11-18-9-5-6-10-19(18)14-23/h2-10,20H,11-15H2,1H3,(H,22,25)
InChIKeyCJTQXPFGLSZXOE-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide (CID 4968817) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide is CC(=O)C(Cc1ccccc1)NC(=O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
The InChIKey is CJTQXPFGLSZXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-16(24)20(13-17-7-3-2-4-8-17)22-21(25)15-23-12-11-18-9-5-6-10-19(18)14-23/h2-10,20H,11-15H2,1H3,(H,22,25).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide has a molecular weight of 336.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 4968817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).