N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide

C22H22N2O5 — CID 1330274

IUPACN-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
SMILESCCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C22H22N2O5/c1-2-28-19-8-4-3-7-18(19)23-20(25)14-9-10-16-17(12-14)22(27)24(21(16)26)13-15-6-5-11-29-15/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyVVKKAEQKMHRTGI-HNNXBMFYSA-N
MW394.43 g/mol
LogP3.11
Rot. Bonds6

About N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide

N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide (PubChem CID 1330274) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
PubChem CID1330274
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
SMILESCCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O
InChIInChI=1S/C22H22N2O5/c1-2-28-19-8-4-3-7-18(19)23-20(25)14-9-10-16-17(12-14)22(27)24(21(16)26)13-15-6-5-11-29-15/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,23,25)/t15-/m0/s1
InChIKeyVVKKAEQKMHRTGI-HNNXBMFYSA-N
XLogP3.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoate
CID 6982548
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
dimethyl 2-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 17361700
N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-ethoxybenzamide
CID 17361930
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
N-(2-ethoxyphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 2590932
N-(2-cyclopropyl-1,3-dihydroisoindol-4-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 75450005
2-ethyl-1,3-dioxo-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 17361782
N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119420902
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide
CID 71912689

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide (CID 1330274) is N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide is CCOc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O.
What is the InChIKey of N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
The InChIKey is VVKKAEQKMHRTGI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-28-19-8-4-3-7-18(19)23-20(25)14-9-10-16-17(12-14)22(27)24(21(16)26)13-15-6-5-11-29-15/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,23,25)/t15-/m0/s1.
What are the key properties of N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide?
N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide is sourced from PubChem (CID 1330274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).