2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide

C26H23ClN2O3 — CID 60552694

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C26H23ClN2O3/c1-18(30)29-15-14-19-6-2-4-8-23(19)25(29)16-26(31)28-21-10-12-22(13-11-21)32-17-20-7-3-5-9-24(20)27/h2-15,25H,16-17H2,1H3,(H,28,31)
InChIKeyWEFDSIAFMMZSAV-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.82
Rot. Bonds6

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide (PubChem CID 60552694) has the molecular formula C26H23ClN2O3 and a molecular weight of 446.93 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide
PubChem CID60552694
Molecular FormulaC26H23ClN2O3
Molecular Weight446.93 g/mol
Exact Mass446.14
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(OCc2ccccc2Cl)cc1
InChIInChI=1S/C26H23ClN2O3/c1-18(30)29-15-14-19-6-2-4-8-23(19)25(29)16-26(31)28-21-10-12-22(13-11-21)32-17-20-7-3-5-9-24(20)27/h2-15,25H,16-17H2,1H3,(H,28,31)
InChIKeyWEFDSIAFMMZSAV-UHFFFAOYSA-N
XLogP5.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide
CID 17481724
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 26009374
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 42934924
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-iodophenyl)acetamide
CID 43013559
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-ethyl-6-oxo-3-pyridinyl)acetamide
CID 60552472
N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide
CID 46441324
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-chlorobenzohydrazide
CID 51229364
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 25356886
N-[4-[(2-chlorophenyl)methoxy]phenyl]-2-(2-methoxyethylamino)acetamide
CID 119738642
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51707772

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide (CID 60552694) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(OCc2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide?
The InChIKey is WEFDSIAFMMZSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3/c1-18(30)29-15-14-19-6-2-4-8-23(19)25(29)16-26(31)28-21-10-12-22(13-11-21)32-17-20-7-3-5-9-24(20)27/h2-15,25H,16-17H2,1H3,(H,28,31).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide has a molecular weight of 446.93 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide is sourced from PubChem (CID 60552694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).