5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride

C21H28ClN3O4 — CID 119517781

IUPAC5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1.Cl
InChIInChI=1S/C21H27N3O4.ClH/c1-13(22)14-6-8-23(9-7-14)19(25)15-4-5-17-18(11-15)21(27)24(20(17)26)12-16-3-2-10-28-16;/h4-5,11,13-14,16H,2-3,6-10,12,22H2,1H3;1H
InChIKeyQODCZHTXPLDLRA-UHFFFAOYSA-N
MW421.93 g/mol
LogP2.08
Rot. Bonds4

About 5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride

5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride (PubChem CID 119517781) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is 5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
PubChem CID119517781
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1.Cl
InChIInChI=1S/C21H27N3O4.ClH/c1-13(22)14-6-8-23(9-7-14)19(25)15-4-5-17-18(11-15)21(27)24(20(17)26)12-16-3-2-10-28-16;/h4-5,11,13-14,16H,2-3,6-10,12,22H2,1H3;1H
InChIKeyQODCZHTXPLDLRA-UHFFFAOYSA-N
XLogP2.08
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
CID 119645239
5-(3-aminopiperidine-1-carbonyl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 119378309
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55372681
N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 120506827
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide
CID 55848097
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321
5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119595940
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119517490
N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]oxolane-2-carboxamide
CID 108555243
2-(oxolan-2-ylmethyl)-5-(2-phenylpyrrolidine-1-carbonyl)isoindole-1,3-dione
CID 55495913

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride (CID 119517781) is 5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride is CC(N)C1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1.Cl.
What is the InChIKey of 5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride?
The InChIKey is QODCZHTXPLDLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4.ClH/c1-13(22)14-6-8-23(9-7-14)19(25)15-4-5-17-18(11-15)21(27)24(20(17)26)12-16-3-2-10-28-16;/h4-5,11,13-14,16H,2-3,6-10,12,22H2,1H3;1H.
What are the key properties of 5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride?
5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride has a molecular weight of 421.93 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119517781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).