2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide

C17H20N2O3 — CID 2666301

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C17H20N2O3/c1-11-6-8-12(9-7-11)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h6-9,13-14H,2-5,10H2,1H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyPTSFPUDAVIUJDZ-KBPBESRZSA-N
MW300.36 g/mol
LogP2.11
Rot. Bonds3

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2666301) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID2666301
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
InChIInChI=1S/C17H20N2O3/c1-11-6-8-12(9-7-11)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h6-9,13-14H,2-5,10H2,1H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyPTSFPUDAVIUJDZ-KBPBESRZSA-N
XLogP2.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide
CID 114512324
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-methyl-2-pyridinyl)acetamide
CID 98385049
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 6567246
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 2708354
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 2677187
(3aR,7aR)-2-[(4-methylanilino)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7034706
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 2634483
2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)-N-(4-methylphenyl)acetamide
CID 3272624
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methyl-1H-indol-5-yl)acetamide
CID 98417656
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2514072
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide (CID 2666301) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is PTSFPUDAVIUJDZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-6-8-12(9-7-11)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h6-9,13-14H,2-5,10H2,1H3,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 300.36 g/mol, XLogP of 2.11, 3 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,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2666301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).