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

C18H19ClN2O3 — CID 17396578

IUPACN-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCC(NC(=O)CN1C(=O)C2CC=CCC2C1=O)c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-11(12-6-4-5-9-15(12)19)20-16(22)10-21-17(23)13-7-2-3-8-14(13)18(21)24/h2-6,9,11,13-14H,7-8,10H2,1H3,(H,20,22)
InChIKeyUDTFWPWABMYKEH-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.47
Rot. Bonds4

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

N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (PubChem CID 17396578) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
PubChem CID17396578
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
SMILESCC(NC(=O)CN1C(=O)C2CC=CCC2C1=O)c1ccccc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-11(12-6-4-5-9-15(12)19)20-16(22)10-21-17(23)13-7-2-3-8-14(13)18(21)24/h2-6,9,11,13-14H,7-8,10H2,1H3,(H,20,22)
InChIKeyUDTFWPWABMYKEH-UHFFFAOYSA-N
XLogP2.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.47
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
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 92508260
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 11919459
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 11930021
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756641
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7917605
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894573
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide
CID 46440756
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-pentan-3-ylacetamide
CID 2125233
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 31321499
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928577
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 11929207

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide (CID 17396578) is N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is CC(NC(=O)CN1C(=O)C2CC=CCC2C1=O)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is UDTFWPWABMYKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11(12-6-4-5-9-15(12)19)20-16(22)10-21-17(23)13-7-2-3-8-14(13)18(21)24/h2-6,9,11,13-14H,7-8,10H2,1H3,(H,20,22).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide?
N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 346.81 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 17396578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).