2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C25H28N2O4 — CID 55464987

IUPAC2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(CCC2CCN(C(=O)C(C)N3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C25H28N2O4/c1-17(27-24(29)21-5-3-4-6-22(21)25(27)30)23(28)26-15-13-19(14-16-26)8-7-18-9-11-20(31-2)12-10-18/h3-6,9-12,17,19H,7-8,13-16H2,1-2H3
InChIKeyPAJHWUDGXMODEX-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.55
Rot. Bonds6

About 2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 55464987) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID55464987
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(CCC2CCN(C(=O)C(C)N3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C25H28N2O4/c1-17(27-24(29)21-5-3-4-6-22(21)25(27)30)23(28)26-15-13-19(14-16-26)8-7-18-9-11-20(31-2)12-10-18/h3-6,9-12,17,19H,7-8,13-16H2,1-2H3
InChIKeyPAJHWUDGXMODEX-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108544576
2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23738645
tert-butyl N-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55560757
N-cyclopropyl-2-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 51206691
3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 47039161
4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 146129180
4-[2-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine
CID 134017737
(2R)-2-amino-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119276186
2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 107903147
benzyl N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]carbamate
CID 108564521
2-[1-[2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 122331424

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 55464987) is 2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is COc1ccc(CCC2CCN(C(=O)C(C)N3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is PAJHWUDGXMODEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17(27-24(29)21-5-3-4-6-22(21)25(27)30)23(28)26-15-13-19(14-16-26)8-7-18-9-11-20(31-2)12-10-18/h3-6,9-12,17,19H,7-8,13-16H2,1-2H3.
What are the key properties of 2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 420.51 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 55464987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).