2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide

C18H20ClN3O3 — CID 11924414

IUPAC2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C18H20ClN3O3/c1-21(10-16(23)20-15-9-5-4-8-14(15)19)11-22-17(24)12-6-2-3-7-13(12)18(22)25/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,23)/t12-,13-/m0/s1
InChIKeyUELDMDWZJYMCAD-STQMWFEESA-N
MW361.83 g/mol
LogP2.12
Rot. Bonds5

About 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide

2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide (PubChem CID 11924414) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide
PubChem CID11924414
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide
SMILESCN(CC(=O)Nc1ccccc1Cl)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C18H20ClN3O3/c1-21(10-16(23)20-15-9-5-4-8-14(15)19)11-22-17(24)12-6-2-3-7-13(12)18(22)25/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,23)/t12-,13-/m0/s1
InChIKeyUELDMDWZJYMCAD-STQMWFEESA-N
XLogP2.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.12
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-methylsulfanylphenyl)acetamide
CID 6598968
N-[2-(2-chloroanilino)-2-oxoethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-methylacetamide
CID 4787114
2-[4-[[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 51608553
N-(2-chlorophenyl)-2-[(1,3-dioxo-2-azaspiro[4.5]decan-2-yl)methyl-methylamino]acetamide
CID 17461832
2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 6599064
N-(2-chlorophenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetamide
CID 11971646
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 7926616
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylacetamide
CID 51508427
cis-(1S,2R)-N-[2-(2-chloroanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 38635337

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide (CID 11924414) is 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide is CN(CC(=O)Nc1ccccc1Cl)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide?
The InChIKey is UELDMDWZJYMCAD-STQMWFEESA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-21(10-16(23)20-15-9-5-4-8-14(15)19)11-22-17(24)12-6-2-3-7-13(12)18(22)25/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,20,23)/t12-,13-/m0/s1.
What are the key properties of 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide?
2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide has a molecular weight of 361.83 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl-methylamino]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 11924414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).