3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide

C21H21ClN2O3 — CID 59579428

IUPAC3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide
SMILESCOCCn1ccc2c(NC(=O)CCc3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C21H21ClN2O3/c1-27-14-13-24-12-11-17-18(21(24)26)3-2-4-19(17)23-20(25)10-7-15-5-8-16(22)9-6-15/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,23,25)
InChIKeyVMQLYIDFGXDHHY-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.87
Rot. Bonds7

About 3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide

3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide (PubChem CID 59579428) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide
PubChem CID59579428
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide
SMILESCOCCn1ccc2c(NC(=O)CCc3ccc(Cl)cc3)cccc2c1=O
InChIInChI=1S/C21H21ClN2O3/c1-27-14-13-24-12-11-17-18(21(24)26)3-2-4-19(17)23-20(25)10-7-15-5-8-16(22)9-6-15/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,23,25)
InChIKeyVMQLYIDFGXDHHY-UHFFFAOYSA-N
XLogP3.87
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-3-(2-methoxyphenyl)propanamide
CID 59579676
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579552
5-chloro-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
CID 59579446
2-(4-chlorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760068
N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579483
3-(3-chlorophenyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 59579651
3-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]propanamide
CID 24760580
2-(4-methoxyphenyl)-N-[2-(2-nitroethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 143544514
methyl 3-[3-(4-chlorophenyl)propanoylamino]-2-hydroxybenzoate
CID 108745784
3-phenyl-N-[5-(3-phenylpropanoylamino)naphthalen-1-yl]propanamide
CID 1010239
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
CID 43985351
2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxy-N-propylacetamide
CID 7293336

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide (CID 59579428) is 3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide is COCCn1ccc2c(NC(=O)CCc3ccc(Cl)cc3)cccc2c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide?
The InChIKey is VMQLYIDFGXDHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-27-14-13-24-12-11-17-18(21(24)26)3-2-4-19(17)23-20(25)10-7-15-5-8-16(22)9-6-15/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H,23,25).
What are the key properties of 3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide?
3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide has a molecular weight of 384.86 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]propanamide is sourced from PubChem (CID 59579428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).