5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione

C25H28N2O4 — CID 24586303

IUPAC5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione
SMILESCCOc1ccc(CCC2CCN(C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)CC2)cc1
InChIInChI=1S/C25H28N2O4/c1-3-31-20-9-6-17(7-10-20)4-5-18-12-14-27(15-13-18)23(28)19-8-11-21-22(16-19)25(30)26(2)24(21)29/h6-11,16,18H,3-5,12-15H2,1-2H3
InChIKeyIJTBKAAJQWDYKH-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.80
Rot. Bonds6

About 5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione

5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione (PubChem CID 24586303) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione
PubChem CID24586303
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione
SMILESCCOc1ccc(CCC2CCN(C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)CC2)cc1
InChIInChI=1S/C25H28N2O4/c1-3-31-20-9-6-17(7-10-20)4-5-18-12-14-27(15-13-18)23(28)19-8-11-21-22(16-19)25(30)26(2)24(21)29/h6-11,16,18H,3-5,12-15H2,1-2H3
InChIKeyIJTBKAAJQWDYKH-UHFFFAOYSA-N
XLogP3.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]isoindole-1,3-dione
CID 46679856
1,3-benzothiazol-6-yl-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 24575268
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 33304479
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 24575278
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 46576805
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120619337
1-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 45427138
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119485321
3-amino-1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 119275974
2-ethyl-6-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 60527132
2-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]phenoxy]acetamide
CID 17409629
5-(3-aminopiperidine-1-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 119379822

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione (CID 24586303) is 5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione is CCOc1ccc(CCC2CCN(C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)CC2)cc1.
What is the InChIKey of 5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione?
The InChIKey is IJTBKAAJQWDYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-31-20-9-6-17(7-10-20)4-5-18-12-14-27(15-13-18)23(28)19-8-11-21-22(16-19)25(30)26(2)24(21)29/h6-11,16,18H,3-5,12-15H2,1-2H3.
What are the key properties of 5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione?
5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione has a molecular weight of 420.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-ethoxyphenyl)ethyl]piperidine-1-carbonyl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 24586303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).