3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide

C20H24N2O4 — CID 99943289

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
SMILESCCOc1ccccc1CNC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H24N2O4/c1-2-26-17-10-6-3-7-14(17)13-21-18(23)11-12-22-19(24)15-8-4-5-9-16(15)20(22)25/h3-7,10,15-16H,2,8-9,11-13H2,1H3,(H,21,23)/t15-,16+
InChIKeyFSNRUYZSERUNIO-IYBDPMFKSA-N
MW356.42 g/mol
LogP2.04
Rot. Bonds7

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide (PubChem CID 99943289) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
PubChem CID99943289
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide
SMILESCCOc1ccccc1CNC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H24N2O4/c1-2-26-17-10-6-3-7-14(17)13-21-18(23)11-12-22-19(24)15-8-4-5-9-16(15)20(22)25/h3-7,10,15-16H,2,8-9,11-13H2,1H3,(H,21,23)/t15-,16+
InChIKeyFSNRUYZSERUNIO-IYBDPMFKSA-N
XLogP2.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.04
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

3-amino-N-[(2-ethoxyphenyl)methyl]propanamide
CID 82677450
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]propanamide
CID 94623508
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
2-amino-N-[(2-ethoxyphenyl)methyl]acetamide;hydrochloride
CID 119279613
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-phenylpropyl)propanamide
CID 9449890
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9440861
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 8779212
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-phenylpropyl)propanamide
CID 132761001
N-[(2-ethoxyphenyl)methyl]-3-(3-methylphenyl)propanamide
CID 60565788
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 42103755
4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133691

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide (CID 99943289) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide is CCOc1ccccc1CNC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide?
The InChIKey is FSNRUYZSERUNIO-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-2-26-17-10-6-3-7-14(17)13-21-18(23)11-12-22-19(24)15-8-4-5-9-16(15)20(22)25/h3-7,10,15-16H,2,8-9,11-13H2,1H3,(H,21,23)/t15-,16+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide has a molecular weight of 356.42 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-ethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 99943289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).