2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide

C19H18N2O3 — CID 24615515

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)NCC#Cc1ccccc1
InChIInChI=1S/C19H18N2O3/c22-17(20-12-6-9-14-7-2-1-3-8-14)13-21-18(23)15-10-4-5-11-16(15)19(21)24/h1-5,7-8,15-16H,10-13H2,(H,20,22)
InChIKeyCTMWHNRIJZIATL-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.11
Rot. Bonds3

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide (PubChem CID 24615515) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
PubChem CID24615515
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)NCC#Cc1ccccc1
InChIInChI=1S/C19H18N2O3/c22-17(20-12-6-9-14-7-2-1-3-8-14)13-21-18(23)15-10-4-5-11-16(15)19(21)24/h1-5,7-8,15-16H,10-13H2,(H,20,22)
InChIKeyCTMWHNRIJZIATL-UHFFFAOYSA-N
XLogP1.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-prop-2-ynylacetamide
CID 8581257
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 98304120
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
CID 7831659
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952683
2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 7952680
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide
CID 92825814
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide
CID 32577424
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7917605
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 2117280
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928577

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide (CID 24615515) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide is O=C(CN1C(=O)C2CC=CCC2C1=O)NCC#Cc1ccccc1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
The InChIKey is CTMWHNRIJZIATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-17(20-12-6-9-14-7-2-1-3-8-14)13-21-18(23)15-10-4-5-11-16(15)19(21)24/h1-5,7-8,15-16H,10-13H2,(H,20,22).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide has a molecular weight of 322.36 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-phenylprop-2-ynyl)acetamide is sourced from PubChem (CID 24615515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).