2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride

C18H24ClN3O3 — CID 119375549

IUPAC2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
SMILESCC(C)C(C(=O)N1CCC(N)CC1)N1C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C18H23N3O3.ClH/c1-11(2)15(18(24)20-9-7-12(19)8-10-20)21-16(22)13-5-3-4-6-14(13)17(21)23;/h3-6,11-12,15H,7-10,19H2,1-2H3;1H
InChIKeyTVHWTSKWQYVHSV-UHFFFAOYSA-N
MW365.86 g/mol
LogP1.68
Rot. Bonds3

About 2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride

2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride (PubChem CID 119375549) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
PubChem CID119375549
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
SMILESCC(C)C(C(=O)N1CCC(N)CC1)N1C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C18H23N3O3.ClH/c1-11(2)15(18(24)20-9-7-12(19)8-10-20)21-16(22)13-5-3-4-6-14(13)17(21)23;/h3-6,11-12,15H,7-10,19H2,1-2H3;1H
InChIKeyTVHWTSKWQYVHSV-UHFFFAOYSA-N
XLogP1.68
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119485923
2-[1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 120820348
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-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
CID 112771880
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
2-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 4216596
1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122120013
2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 56534036
2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23738645
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride (CID 119375549) is 2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride is CC(C)C(C(=O)N1CCC(N)CC1)N1C(=O)c2ccccc2C1=O.Cl.
What is the InChIKey of 2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride?
The InChIKey is TVHWTSKWQYVHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.ClH/c1-11(2)15(18(24)20-9-7-12(19)8-10-20)21-16(22)13-5-3-4-6-14(13)17(21)23;/h3-6,11-12,15H,7-10,19H2,1-2H3;1H.
What are the key properties of 2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride?
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride has a molecular weight of 365.86 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119375549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).