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

C20H24N2O4 — CID 46440756

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide
SMILESCCC(NC(=O)CN1C(=O)C2CC=CCC2C1=O)c1ccccc1OC
InChIInChI=1S/C20H24N2O4/c1-3-16(15-10-6-7-11-17(15)26-2)21-18(23)12-22-19(24)13-8-4-5-9-14(13)20(22)25/h4-7,10-11,13-14,16H,3,8-9,12H2,1-2H3,(H,21,23)
InChIKeyWSSNFHJDELWLKJ-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.21
Rot. Bonds6

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

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide (PubChem CID 46440756) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide
PubChem CID46440756
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide
SMILESCCC(NC(=O)CN1C(=O)C2CC=CCC2C1=O)c1ccccc1OC
InChIInChI=1S/C20H24N2O4/c1-3-16(15-10-6-7-11-17(15)26-2)21-18(23)12-22-19(24)13-8-4-5-9-14(13)20(22)25/h4-7,10-11,13-14,16H,3,8-9,12H2,1-2H3,(H,21,23)
InChIKeyWSSNFHJDELWLKJ-UHFFFAOYSA-N
XLogP2.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.21
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-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-pentan-3-ylacetamide
CID 2125233
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 124828647
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 7699408
N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 17396578
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 11929207
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-phenylmethyl]acetamide
CID 8528506
N-[(1R)-1-(2-methoxyphenyl)propyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 34443247
N-[(1S)-1-(2-methoxyphenyl)propyl]-2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 34443252
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
CID 132761001
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)acetamide
CID 7952292
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7917605
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 9403703

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide (CID 46440756) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide is CCC(NC(=O)CN1C(=O)C2CC=CCC2C1=O)c1ccccc1OC.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide?
The InChIKey is WSSNFHJDELWLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-16(15-10-6-7-11-17(15)26-2)21-18(23)12-22-19(24)13-8-4-5-9-14(13)20(22)25/h4-7,10-11,13-14,16H,3,8-9,12H2,1-2H3,(H,21,23).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide has a molecular weight of 356.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[1-(2-methoxyphenyl)propyl]acetamide is sourced from PubChem (CID 46440756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).