2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide

C19H22ClN3O4 — CID 8023993

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H22ClN3O4/c1-22(10-16(24)21-13-8-6-12(20)7-9-13)17(25)11-23-18(26)14-4-2-3-5-15(14)19(23)27/h6-9,14-15H,2-5,10-11H2,1H3,(H,21,24)/t14-,15-/m1/s1
InChIKeyZIFBKFHNONEWEN-HUUCEWRRSA-N
MW391.86 g/mol
LogP1.91
Rot. Bonds5

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 8023993) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID8023993
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide
SMILESCN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H22ClN3O4/c1-22(10-16(24)21-13-8-6-12(20)7-9-13)17(25)11-23-18(26)14-4-2-3-5-15(14)19(23)27/h6-9,14-15H,2-5,10-11H2,1H3,(H,21,24)/t14-,15-/m1/s1
InChIKeyZIFBKFHNONEWEN-HUUCEWRRSA-N
XLogP1.91
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide with MolForge

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Related Compounds

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 2634483
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 8501372
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 2666301
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
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
CID 4787114
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
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
(3aR,7aS)-2-[(4-chloroanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 28624001
[2-(4-chloroanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635506
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 2708286
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 7335027
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dimethylacetamide
CID 3112661

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide (CID 8023993) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide is CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is ZIFBKFHNONEWEN-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-22(10-16(24)21-13-8-6-12(20)7-9-13)17(25)11-23-18(26)14-4-2-3-5-15(14)19(23)27/h6-9,14-15H,2-5,10-11H2,1H3,(H,21,24)/t14-,15-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 391.86 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-chloroanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 8023993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).