N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide

C20H19ClN2O4 — CID 9270936

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C20H19ClN2O4/c1-12-9-16(17(27-2)11-15(12)21)22-18(24)7-8-23-19(25)10-13-5-3-4-6-14(13)20(23)26/h3-6,9,11H,7-8,10H2,1-2H3,(H,22,24)
InChIKeyMYYVICIUFGXXSS-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.21
Rot. Bonds5

About N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide (PubChem CID 9270936) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
PubChem CID9270936
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C20H19ClN2O4/c1-12-9-16(17(27-2)11-15(12)21)22-18(24)7-8-23-19(25)10-13-5-3-4-6-14(13)20(23)26/h3-6,9,11H,7-8,10H2,1-2H3,(H,22,24)
InChIKeyMYYVICIUFGXXSS-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341118
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554604
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide
CID 9039113
N-(4-chloro-2,5-dimethoxyphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30444435
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174241
N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19189124
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 40671962
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxo-4-phenylbutanamide
CID 9397958
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688600
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944484
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-phenylpropanediamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide (CID 9270936) is N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide is COc1cc(Cl)c(C)cc1NC(=O)CCN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
The InChIKey is MYYVICIUFGXXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-12-9-16(17(27-2)11-15(12)21)22-18(24)7-8-23-19(25)10-13-5-3-4-6-14(13)20(23)26/h3-6,9,11H,7-8,10H2,1-2H3,(H,22,24).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide has a molecular weight of 386.84 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-3-(1,3-dioxo-4H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 9270936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).