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

C22H30ClN3O4 — CID 119645239

IUPAC5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1.Cl
InChIInChI=1S/C22H29N3O4.ClH/c1-2-23-13-15-7-9-24(10-8-15)20(26)16-5-6-18-19(12-16)22(28)25(21(18)27)14-17-4-3-11-29-17;/h5-6,12,15,17,23H,2-4,7-11,13-14H2,1H3;1H
InChIKeyMRRQBILJAJTQIB-UHFFFAOYSA-N
MW435.95 g/mol
LogP2.35
Rot. Bonds6

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

5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride (PubChem CID 119645239) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is 5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
PubChem CID119645239
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1.Cl
InChIInChI=1S/C22H29N3O4.ClH/c1-2-23-13-15-7-9-24(10-8-15)20(26)16-5-6-18-19(12-16)22(28)25(21(18)27)14-17-4-3-11-29-17;/h5-6,12,15,17,23H,2-4,7-11,13-14H2,1H3;1H
InChIKeyMRRQBILJAJTQIB-UHFFFAOYSA-N
XLogP2.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 52.35
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-(1-aminoethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride
CID 119517781
2-butyl-5-[4-(ethylaminomethyl)piperidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119647488
2-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55372681
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
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]isoindole-5-carboxamide
CID 55848097
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119501012
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-[2-(methylamino)ethyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119501013
2,3-dihydro-1H-inden-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648165
N-[(2S)-1-aminopropan-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 120506827

Frequently Asked Questions

What is the IUPAC name of 5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride (CID 119645239) is 5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride is CCNCC1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)CC1.Cl.
What is the InChIKey of 5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride?
The InChIKey is MRRQBILJAJTQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.ClH/c1-2-23-13-15-7-9-24(10-8-15)20(26)16-5-6-18-19(12-16)22(28)25(21(18)27)14-17-4-3-11-29-17;/h5-6,12,15,17,23H,2-4,7-11,13-14H2,1H3;1H.
What are the key properties of 5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride?
5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride has a molecular weight of 435.95 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(ethylaminomethyl)piperidine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119645239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).