2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C24H28N2O2 — CID 135128584

IUPAC2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESCc1ccc(C(=O)CN2CCC(CN3Cc4ccccc4C3=O)CC2)c(C)c1
InChIInChI=1S/C24H28N2O2/c1-17-7-8-21(18(2)13-17)23(27)16-25-11-9-19(10-12-25)14-26-15-20-5-3-4-6-22(20)24(26)28/h3-8,13,19H,9-12,14-16H2,1-2H3
InChIKeyIYRKNHLBKRHXEU-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.85
Rot. Bonds5

About 2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 135128584) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID135128584
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESCc1ccc(C(=O)CN2CCC(CN3Cc4ccccc4C3=O)CC2)c(C)c1
InChIInChI=1S/C24H28N2O2/c1-17-7-8-21(18(2)13-17)23(27)16-25-11-9-19(10-12-25)14-26-15-20-5-3-4-6-22(20)24(26)28/h3-8,13,19H,9-12,14-16H2,1-2H3
InChIKeyIYRKNHLBKRHXEU-UHFFFAOYSA-N
XLogP3.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69370600
2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077962
2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078000
2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077957
2-[[1-[(2Z)-2-(2,4-difluorophenyl)-2-hydroxyiminoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 87800697
(E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078051
2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078082
but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69372874
2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate
CID 21078139
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]-3H-isoindol-1-one
CID 62022879
1-(2,4-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836618
2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 135128584) is 2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is Cc1ccc(C(=O)CN2CCC(CN3Cc4ccccc4C3=O)CC2)c(C)c1.
What is the InChIKey of 2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is IYRKNHLBKRHXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-17-7-8-21(18(2)13-17)23(27)16-25-11-9-19(10-12-25)14-26-15-20-5-3-4-6-22(20)24(26)28/h3-8,13,19H,9-12,14-16H2,1-2H3.
What are the key properties of 2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 376.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 135128584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).