2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide

C18H18Cl2N2O3 — CID 11919459

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O3/c1-10(12-7-6-11(19)8-15(12)20)21-16(23)9-22-17(24)13-4-2-3-5-14(13)18(22)25/h2-3,6-8,10,13-14H,4-5,9H2,1H3,(H,21,23)/t10-,13-,14-/m0/s1
InChIKeyUMWRAOMFWAECBE-BPNCWPANSA-N
MW381.26 g/mol
LogP3.12
Rot. Bonds4

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 11919459) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
PubChem CID11919459
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O3/c1-10(12-7-6-11(19)8-15(12)20)21-16(23)9-22-17(24)13-4-2-3-5-14(13)18(22)25/h2-3,6-8,10,13-14H,4-5,9H2,1H3,(H,21,23)/t10-,13-,14-/m0/s1
InChIKeyUMWRAOMFWAECBE-BPNCWPANSA-N
XLogP3.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 124828647
N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 17396578
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7757106
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-4H-isoquinolin-2-yl)acetamide
CID 9427038
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 4880191
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894518
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894515
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 42978759
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2578366
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 92508260
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 8899220
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-pentan-3-ylacetamide
CID 2125233

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide (CID 11919459) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide is C[C@H](NC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide?
The InChIKey is UMWRAOMFWAECBE-BPNCWPANSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-10(12-7-6-11(19)8-15(12)20)21-16(23)9-22-17(24)13-4-2-3-5-14(13)18(22)25/h2-3,6-8,10,13-14H,4-5,9H2,1H3,(H,21,23)/t10-,13-,14-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 381.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 11919459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).