2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide

C22H23ClN2O3 — CID 51924901

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O3/c1-16(26)25-12-11-17-5-3-4-6-20(17)21(25)15-22(27)24(2)13-14-28-19-9-7-18(23)8-10-19/h3-12,21H,13-15H2,1-2H3/t21-/m1/s1
InChIKeyCKJPHHDYUCBBGF-OAQYLSRUSA-N
MW398.89 g/mol
LogP4.14
Rot. Bonds6

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide (PubChem CID 51924901) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
PubChem CID51924901
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O3/c1-16(26)25-12-11-17-5-3-4-6-20(17)21(25)15-22(27)24(2)13-14-28-19-9-7-18(23)8-10-19/h3-12,21H,13-15H2,1-2H3/t21-/m1/s1
InChIKeyCKJPHHDYUCBBGF-OAQYLSRUSA-N
XLogP4.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide
CID 134053909
N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethoxybenzohydrazide
CID 9086460
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(4-chlorophenyl)acetyl]acetohydrazide
CID 51238688
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 51292807
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9073401
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950
3-(2-aminophenyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpropanamide
CID 120608115
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dioxoisoindol-2-yl)-N-methylbutanamide
CID 30279170
2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclopropyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 78671294
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-phenylbutanamide
CID 112792657

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide (CID 51924901) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide?
The InChIKey is CKJPHHDYUCBBGF-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-16(26)25-12-11-17-5-3-4-6-20(17)21(25)15-22(27)24(2)13-14-28-19-9-7-18(23)8-10-19/h3-12,21H,13-15H2,1-2H3/t21-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide has a molecular weight of 398.89 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide is sourced from PubChem (CID 51924901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).