(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide

C19H24N2O4 — CID 87040089

IUPAC(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H24N2O4/c1-3-25-16-11-7-6-10-15(16)20-17(22)12(2)21-18(23)13-8-4-5-9-14(13)19(21)24/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,20,22)/t12-,13?,14?/m0/s1
InChIKeyWGBCOVNHLZAUKV-HSBZDZAISA-N
MW344.41 g/mol
LogP2.59
Rot. Bonds5

About (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide

(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide (PubChem CID 87040089) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
PubChem CID87040089
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H24N2O4/c1-3-25-16-11-7-6-10-15(16)20-17(22)12(2)21-18(23)13-8-4-5-9-14(13)19(21)24/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,20,22)/t12-,13?,14?/m0/s1
InChIKeyWGBCOVNHLZAUKV-HSBZDZAISA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324305
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 42964044
(2S)-N-(2-ethoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275560
N-(2-ethoxyphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 75810083
(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(2-ethoxyphenyl)propanamide
CID 9249079
(2R)-2-acetamido-2-cyclopentyl-N-(2-ethoxyphenyl)acetamide
CID 40938974
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 86975962
1-[1-(2-ethoxyanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904873
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 120761100
N-(3-chloro-2-fluorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112793452
N-cyclohexyl-N'-(2-ethoxyphenyl)oxamide
CID 7585382
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexylacetate
CID 46621239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide (CID 87040089) is (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)[C@H](C)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide?
The InChIKey is WGBCOVNHLZAUKV-HSBZDZAISA-N. The full InChI is InChI=1S/C19H24N2O4/c1-3-25-16-11-7-6-10-15(16)20-17(22)12(2)21-18(23)13-8-4-5-9-14(13)19(21)24/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,20,22)/t12-,13?,14?/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide?
(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide has a molecular weight of 344.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 87040089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).