3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide

C21H22N2O3 — CID 9379046

IUPAC3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
SMILESCc1ccccc1CN(C)C(=O)CCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C21H22N2O3/c1-15-7-3-4-9-17(15)14-22(2)19(24)11-12-23-20(25)13-16-8-5-6-10-18(16)21(23)26/h3-10H,11-14H2,1-2H3
InChIKeyGFNUGHWQZZVSHK-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.57
Rot. Bonds5

About 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide

3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide (PubChem CID 9379046) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
PubChem CID9379046
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
SMILESCc1ccccc1CN(C)C(=O)CCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C21H22N2O3/c1-15-7-3-4-9-17(15)14-22(2)19(24)11-12-23-20(25)13-16-8-5-6-10-18(16)21(23)26/h3-10H,11-14H2,1-2H3
InChIKeyGFNUGHWQZZVSHK-UHFFFAOYSA-N
XLogP2.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(4-prop-2-enoxyphenyl)methyl]propanamide
CID 9153474
2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione
CID 9162653
2-(3-oxobutyl)-4H-isoquinoline-1,3-dione
CID 55211630
2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
CID 21428656
2-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16769161
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 43578823
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide
CID 9039113
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
2-(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 87022608
5-chloro-N-methyl-N-[(2-methylphenyl)methyl]pentanamide
CID 43578825
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308330

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide (CID 9379046) is 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide is Cc1ccccc1CN(C)C(=O)CCN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide?
The InChIKey is GFNUGHWQZZVSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-7-3-4-9-17(15)14-22(2)19(24)11-12-23-20(25)13-16-8-5-6-10-18(16)21(23)26/h3-10H,11-14H2,1-2H3.
What are the key properties of 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide?
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide has a molecular weight of 350.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide is sourced from PubChem (CID 9379046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).