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

C21H23ClN2O3 — CID 16943182

IUPAC2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)COc3ccccc3Cl)cc2C1
InChIInChI=1S/C21H23ClN2O3/c1-14(2)21(26)24-10-9-15-7-8-17(11-16(15)12-24)23-20(25)13-27-19-6-4-3-5-18(19)22/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,25)
InChIKeyMWSZSJOWZJOFHM-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.90
Rot. Bonds5

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

2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 16943182) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID16943182
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)COc3ccccc3Cl)cc2C1
InChIInChI=1S/C21H23ClN2O3/c1-14(2)21(26)24-10-9-15-7-8-17(11-16(15)12-24)23-20(25)13-27-19-6-4-3-5-18(19)22/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,25)
InChIKeyMWSZSJOWZJOFHM-UHFFFAOYSA-N
XLogP3.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenoxy)-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16943317
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(2-fluorophenoxy)acetamide
CID 16942901
2-(2-methylphenoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16943033
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-naphthalen-1-ylacetamide
CID 16943149
2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930686
2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943105
3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943152
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 16943052
methyl 7-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034747
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-fluorophenoxy)acetamide
CID 16942902
2-(2,4-dichlorophenoxy)-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 7498754

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 16943182) is 2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is CC(C)C(=O)N1CCc2ccc(NC(=O)COc3ccccc3Cl)cc2C1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is MWSZSJOWZJOFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-14(2)21(26)24-10-9-15-7-8-17(11-16(15)12-24)23-20(25)13-27-19-6-4-3-5-18(19)22/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,23,25).
What are the key properties of 2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 386.88 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 16943182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).