2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

C20H27N3O3 — CID 120820348

IUPAC2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCC(N)C(C)(C)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27N3O3/c1-12(2)16(19(26)22-10-9-15(21)20(3,4)11-22)23-17(24)13-7-5-6-8-14(13)18(23)25/h5-8,12,15-16H,9-11,21H2,1-4H3
InChIKeyLHAVJLFKNBAZTJ-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.89
Rot. Bonds3

About 2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione

2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 120820348) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID120820348
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCC(N)C(C)(C)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27N3O3/c1-12(2)16(19(26)22-10-9-15(21)20(3,4)11-22)23-17(24)13-7-5-6-8-14(13)18(23)25/h5-8,12,15-16H,9-11,21H2,1-4H3
InChIKeyLHAVJLFKNBAZTJ-UHFFFAOYSA-N
XLogP1.89
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
2-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119485923
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
CID 3903323
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
CID 78769156
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 47078355
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
2-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
CID 112771880
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-naphthalen-2-ylpropan-1-one
CID 120819721
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-methylsulfanyl-2-phenylethanone
CID 120817338
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-naphthalen-2-ylpropan-1-one;hydrochloride
CID 120819720
1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122120013

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 120820348) is 2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is CC(C)C(C(=O)N1CCC(N)C(C)(C)C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is LHAVJLFKNBAZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-12(2)16(19(26)22-10-9-15(21)20(3,4)11-22)23-17(24)13-7-5-6-8-14(13)18(23)25/h5-8,12,15-16H,9-11,21H2,1-4H3.
What are the key properties of 2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 357.45 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 120820348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).