N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide

C20H21N3O3 — CID 9305460

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
SMILESCN(C)c1ccc(CNC(=O)CN2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H21N3O3/c1-22(2)16-9-7-14(8-10-16)12-21-18(24)13-23-19(25)11-15-5-3-4-6-17(15)20(23)26/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyAMDBJTQNJVPKOH-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.59
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide (PubChem CID 9305460) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
PubChem CID9305460
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
SMILESCN(C)c1ccc(CNC(=O)CN2C(=O)Cc3ccccc3C2=O)cc1
InChIInChI=1S/C20H21N3O3/c1-22(2)16-9-7-14(8-10-16)12-21-18(24)13-23-19(25)11-15-5-3-4-6-17(15)20(23)26/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyAMDBJTQNJVPKOH-UHFFFAOYSA-N
XLogP1.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9304258
N'-benzyl-2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-phenylacetohydrazide
CID 9206637
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 9143586
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 874332
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)acetamide
CID 9185264
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 90581492
N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 8889066
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 9032875
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 97090099
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9305476
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 9425239

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide (CID 9305460) is N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide is CN(C)c1ccc(CNC(=O)CN2C(=O)Cc3ccccc3C2=O)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
The InChIKey is AMDBJTQNJVPKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-22(2)16-9-7-14(8-10-16)12-21-18(24)13-23-19(25)11-15-5-3-4-6-17(15)20(23)26/h3-10H,11-13H2,1-2H3,(H,21,24).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide has a molecular weight of 351.41 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 9305460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).