2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide

C24H27N3O4 — CID 56508953

IUPAC2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)N(C)CCN4CCCC4)cc3C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-3-31-19-9-7-18(8-10-19)27-23(29)20-11-6-17(16-21(20)24(27)30)22(28)25(2)14-15-26-12-4-5-13-26/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyOSHBIIBWBKVSRX-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.05
Rot. Bonds7

About 2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide

2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide (PubChem CID 56508953) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide
PubChem CID56508953
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)N(C)CCN4CCCC4)cc3C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-3-31-19-9-7-18(8-10-19)27-23(29)20-11-6-17(16-21(20)24(27)30)22(28)25(2)14-15-26-12-4-5-13-26/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyOSHBIIBWBKVSRX-UHFFFAOYSA-N
XLogP3.05
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
N-[(4-chlorophenyl)methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 31988277
2-(4-ethoxyphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 31799385
2-(4-ethoxyphenyl)-N-(2-methyl-3-piperidin-1-ylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55983161
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-2-(4-ethoxyphenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 46565896
5-(3-aminopiperidine-1-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 119379822
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
N-(3-aminopropyl)-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119407220
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885407
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 27659554
3-hydroxy-4-iodo-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 104628289
2-(4-ethoxyphenyl)-5-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55345651

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide (CID 56508953) is 2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide is CCOc1ccc(N2C(=O)c3ccc(C(=O)N(C)CCN4CCCC4)cc3C2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide?
The InChIKey is OSHBIIBWBKVSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-31-19-9-7-18(8-10-19)27-23(29)20-11-6-17(16-21(20)24(27)30)22(28)25(2)14-15-26-12-4-5-13-26/h6-11,16H,3-5,12-15H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide?
2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)isoindole-5-carboxamide is sourced from PubChem (CID 56508953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).