2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride

C17H22ClN3O3 — CID 119519454

IUPAC2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
SMILESCC(N)C1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1.Cl
InChIInChI=1S/C17H21N3O3.ClH/c1-11(18)12-6-8-19(9-7-12)15(21)10-20-16(22)13-4-2-3-5-14(13)17(20)23;/h2-5,11-12H,6-10,18H2,1H3;1H
InChIKeyBYOJMYYLMNSIQQ-UHFFFAOYSA-N
MW351.83 g/mol
LogP1.29
Rot. Bonds3

About 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride

2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride (PubChem CID 119519454) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
PubChem CID119519454
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
SMILESCC(N)C1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1.Cl
InChIInChI=1S/C17H21N3O3.ClH/c1-11(18)12-6-8-19(9-7-12)15(21)10-20-16(22)13-4-2-3-5-14(13)17(20)23;/h2-5,11-12H,6-10,18H2,1H3;1H
InChIKeyBYOJMYYLMNSIQQ-UHFFFAOYSA-N
XLogP1.29
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.29
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-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119519112
2-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119562529
2-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110749728
2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178372
methyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxylate
CID 717639
4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 108568408
2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110667092
2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2738645
2-[2-[16-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2829028
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;dihydrochloride
CID 119518883
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119595018

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride (CID 119519454) is 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride is CC(N)C1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1.Cl.
What is the InChIKey of 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is BYOJMYYLMNSIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.ClH/c1-11(18)12-6-8-19(9-7-12)15(21)10-20-16(22)13-4-2-3-5-14(13)17(20)23;/h2-5,11-12H,6-10,18H2,1H3;1H.
What are the key properties of 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride?
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 351.83 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119519454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).