2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide

C22H23ClN2O2 — CID 134053909

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN2O2/c1-15(18-8-6-9-19(23)13-18)24(3)22(27)14-21-20-10-5-4-7-17(20)11-12-25(21)16(2)26/h4-13,15,21H,14H2,1-3H3
InChIKeyICJDLNVYLFMDHC-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.82
Rot. Bonds4

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide (PubChem CID 134053909) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide
PubChem CID134053909
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN2O2/c1-15(18-8-6-9-19(23)13-18)24(3)22(27)14-21-20-10-5-4-7-17(20)11-12-25(21)16(2)26/h4-13,15,21H,14H2,1-3H3
InChIKeyICJDLNVYLFMDHC-UHFFFAOYSA-N
XLogP4.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
CID 51870085
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 110886135
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 17463588
2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-(2-hydroxyethyl)acetamide
CID 78855597
2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclohexyl-N-methylacetamide
CID 51229164
2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 111596114
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate
CID 99807043
N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 9085252
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119716831
5-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62935268

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide (CID 134053909) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide?
The InChIKey is ICJDLNVYLFMDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-15(18-8-6-9-19(23)13-18)24(3)22(27)14-21-20-10-5-4-7-17(20)11-12-25(21)16(2)26/h4-13,15,21H,14H2,1-3H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide has a molecular weight of 382.89 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 134053909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).