2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide

C17H18Cl2N2O3 — CID 2708283

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide
SMILESCc1ccc(Cl)c(NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1Cl
InChIInChI=1S/C17H18Cl2N2O3/c1-9-6-7-12(18)15(14(9)19)20-13(22)8-21-16(23)10-4-2-3-5-11(10)17(21)24/h6-7,10-11H,2-5,8H2,1H3,(H,20,22)/t10-,11+
InChIKeyZPMWMMRSWQMQKH-PHIMTYICSA-N
MW369.25 g/mol
LogP3.42
Rot. Bonds3

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide (PubChem CID 2708283) has the molecular formula C17H18Cl2N2O3 and a molecular weight of 369.25 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide
PubChem CID2708283
Molecular FormulaC17H18Cl2N2O3
Molecular Weight369.25 g/mol
Exact Mass368.07
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide
SMILESCc1ccc(Cl)c(NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1Cl
InChIInChI=1S/C17H18Cl2N2O3/c1-9-6-7-12(18)15(14(9)19)20-13(22)8-21-16(23)10-4-2-3-5-11(10)17(21)24/h6-7,10-11H,2-5,8H2,1H3,(H,20,22)/t10-,11+
InChIKeyZPMWMMRSWQMQKH-PHIMTYICSA-N
XLogP3.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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]-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 7952417
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
N-(2,3-dichlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 51140712
2-(4-aminopiperidin-1-yl)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 43556501
N-(2,6-dichloro-3-methylphenyl)-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 2660284
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 2666301
N-(2,6-dichloro-3-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 2681882
2-[(3R)-3-aminopiperidin-1-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 102977279
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 46813252
N-(2,6-dichloro-3-methylphenyl)-2-(4-formylpiperidin-1-yl)acetamide
CID 62655751

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide (CID 2708283) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide is Cc1ccc(Cl)c(NC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1Cl.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide?
The InChIKey is ZPMWMMRSWQMQKH-PHIMTYICSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3/c1-9-6-7-12(18)15(14(9)19)20-13(22)8-21-16(23)10-4-2-3-5-11(10)17(21)24/h6-7,10-11H,2-5,8H2,1H3,(H,20,22)/t10-,11+.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide?
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide has a molecular weight of 369.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,6-dichloro-3-methylphenyl)acetamide is sourced from PubChem (CID 2708283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).