2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

C21H23ClN2O2 — CID 16943078

IUPAC2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C21H23ClN2O2/c1-14(2)21(26)24-10-9-16-5-8-19(12-17(16)13-24)23-20(25)11-15-3-6-18(22)7-4-15/h3-8,12,14H,9-11,13H2,1-2H3,(H,23,25)
InChIKeyUDFBIIFOSGXDTE-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.06
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 16943078) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID16943078
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C21H23ClN2O2/c1-14(2)21(26)24-10-9-16-5-8-19(12-17(16)13-24)23-20(25)11-15-3-6-18(22)7-4-15/h3-8,12,14H,9-11,13H2,1-2H3,(H,23,25)
InChIKeyUDFBIIFOSGXDTE-UHFFFAOYSA-N
XLogP4.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 16943078) is 2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is CC(C)C(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2C1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is UDFBIIFOSGXDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-14(2)21(26)24-10-9-16-5-8-19(12-17(16)13-24)23-20(25)11-15-3-6-18(22)7-4-15/h3-8,12,14H,9-11,13H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 370.88 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 16943078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).