N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide

C19H20ClN3O4 — CID 4787114

IUPACN-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H20ClN3O4/c1-22(10-16(24)21-15-9-5-4-8-14(15)20)17(25)11-23-18(26)12-6-2-3-7-13(12)19(23)27/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,21,24)
InChIKeyWBESGVINEXUGLD-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.69
Rot. Bonds5

About N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide

N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide (PubChem CID 4787114) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
PubChem CID4787114
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC NameN-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H20ClN3O4/c1-22(10-16(24)21-15-9-5-4-8-14(15)20)17(25)11-23-18(26)12-6-2-3-7-13(12)19(23)27/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,21,24)
InChIKeyWBESGVINEXUGLD-UHFFFAOYSA-N
XLogP1.69
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide
CID 11924414
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylacetamide
CID 8581219
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(2,6-dimethylmorpholin-4-yl)-N-methylacetamide
CID 51170480
2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 51608553
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylacetamide
CID 51508427
N-[2-(2-chloroanilino)-2-oxoethyl]-2-[3-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 46606949
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
CID 27850751
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 46575824
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 17486565
2-(2-chloroanilino)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylacetamide
CID 37471792
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide?
The IUPAC name of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide (CID 4787114) is N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide.
What is the SMILES notation for N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide?
The canonical SMILES for N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide is CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide?
The InChIKey is WBESGVINEXUGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-22(10-16(24)21-15-9-5-4-8-14(15)20)17(25)11-23-18(26)12-6-2-3-7-13(12)19(23)27/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,21,24).
What are the key properties of N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide?
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide has a molecular weight of 389.84 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 4787114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).