2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride

C22H24ClN3O3 — CID 119562797

IUPAC2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride
SMILESCNC1CCN(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1.Cl
InChIInChI=1S/C22H23N3O3.ClH/c1-23-17-9-11-24(12-10-17)20(26)16-6-4-5-15(13-16)14-25-21(27)18-7-2-3-8-19(18)22(25)28;/h2-8,13,17,23H,9-12,14H2,1H3;1H
InChIKeyWHDDNRNNKOXYRK-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.73
Rot. Bonds4

About 2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride

2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride (PubChem CID 119562797) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride
PubChem CID119562797
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride
SMILESCNC1CCN(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1.Cl
InChIInChI=1S/C22H23N3O3.ClH/c1-23-17-9-11-24(12-10-17)20(26)16-6-4-5-15(13-16)14-25-21(27)18-7-2-3-8-19(18)22(25)28;/h2-8,13,17,23H,9-12,14H2,1H3;1H
InChIKeyWHDDNRNNKOXYRK-UHFFFAOYSA-N
XLogP2.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.73
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-(methylamino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119562529
2-benzyl-5-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119538971
(3-hydroxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818037
ethane;[4-(methylamino)piperidin-1-yl]-phenylmethanone
CID 145194562
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55631626
2-benzyl-5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)isoindole-1,3-dione
CID 56543109
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 119458289
3-[[3-[3-(methylamino)piperidine-1-carbonyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 119490977
[4-(methylamino)piperidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119563632
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120829754
2-[[3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione
CID 55497895

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride (CID 119562797) is 2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride is CNC1CCN(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)CC1.Cl.
What is the InChIKey of 2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is WHDDNRNNKOXYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.ClH/c1-23-17-9-11-24(12-10-17)20(26)16-6-4-5-15(13-16)14-25-21(27)18-7-2-3-8-19(18)22(25)28;/h2-8,13,17,23H,9-12,14H2,1H3;1H.
What are the key properties of 2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride?
2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]methyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119562797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).