(2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide

C18H20N2O4 — CID 40648820

IUPAC(2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)NN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C18H20N2O4/c1-11-6-5-7-13(10-11)24-12(2)16(21)19-20-17(22)14-8-3-4-9-15(14)18(20)23/h3-7,10,12,14-15H,8-9H2,1-2H3,(H,19,21)/t12-,14-,15-/m0/s1
InChIKeyPGONHQPMNUAFCP-QEJZJMRPSA-N
MW328.37 g/mol
LogP1.74
Rot. Bonds4

About (2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide

(2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide (PubChem CID 40648820) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide
PubChem CID40648820
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)NN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C18H20N2O4/c1-11-6-5-7-13(10-11)24-12(2)16(21)19-20-17(22)14-8-3-4-9-15(14)18(20)23/h3-7,10,12,14-15H,8-9H2,1-2H3,(H,19,21)/t12-,14-,15-/m0/s1
InChIKeyPGONHQPMNUAFCP-QEJZJMRPSA-N
XLogP1.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.74
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-(3-methylphenoxy)-N-[2-[2-(3-methylphenoxy)propanoylamino]phenyl]propanamide
CID 4211486
2-(3-methylphenoxy)propanehydrazide
CID 3021693
(2R)-N-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(3-methylphenoxy)propanamide
CID 9291421
N-cyclododecyl-2-(3-methylphenoxy)propanamide
CID 3912808
N-cyclooctyl-2-(3-methylphenoxy)propanamide
CID 2976571
(2R)-2-(3-methylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 841227
(2R)-N-(2,4-dimethylpentan-3-yl)-2-(3-methylphenoxy)propanamide
CID 124561386
(2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 27519445
(2S)-N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 98333226
2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 4931056
(2R)-2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 7946484
(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289457

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide (CID 40648820) is (2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide is Cc1cccc(O[C@@H](C)C(=O)NN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1.
What is the InChIKey of (2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide?
The InChIKey is PGONHQPMNUAFCP-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11-6-5-7-13(10-11)24-12(2)16(21)19-20-17(22)14-8-3-4-9-15(14)18(20)23/h3-7,10,12,14-15H,8-9H2,1-2H3,(H,19,21)/t12-,14-,15-/m0/s1.
What are the key properties of (2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide?
(2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide has a molecular weight of 328.37 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide is sourced from PubChem (CID 40648820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).