3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

C20H26F2N4O2 — CID 176933242

IUPAC3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
SMILES[H]/N=C(/c1cccc(CCN2CCCC(F)(F)C2)c1NC)C1CCC(=O)NC1=O
InChIInChI=1S/C20H26F2N4O2/c1-24-18-13(8-11-26-10-3-9-20(21,22)12-26)4-2-5-14(18)17(23)15-6-7-16(27)25-19(15)28/h2,4-5,15,23-24H,3,6-12H2,1H3,(H,25,27,28)/b23-17-
InChIKeyPZMAGQFMDDENQN-QJOMJCCJSA-N
MW392.45 g/mol
LogP2.42
Rot. Bonds6

About 3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (PubChem CID 176933242) has the molecular formula C20H26F2N4O2 and a molecular weight of 392.45 g/mol. Its IUPAC name is 3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
PubChem CID176933242
Molecular FormulaC20H26F2N4O2
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Name3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
SMILES[H]/N=C(/c1cccc(CCN2CCCC(F)(F)C2)c1NC)C1CCC(=O)NC1=O
InChIInChI=1S/C20H26F2N4O2/c1-24-18-13(8-11-26-10-3-9-20(21,22)12-26)4-2-5-14(18)17(23)15-6-7-16(27)25-19(15)28/h2,4-5,15,23-24H,3,6-12H2,1H3,(H,25,27,28)/b23-17-
InChIKeyPZMAGQFMDDENQN-QJOMJCCJSA-N
XLogP2.42
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]piperidine-1-carboxylate
CID 177072798
4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde
CID 178161560
3-[4-[1-(4-cyclohexylbutyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
CID 175632118
3-[(E)-1-[2-(methylamino)-3-piperazin-1-ylphenyl]but-1-enyl]piperidine-2,6-dione
CID 177362904
3-[2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione
CID 156518135
N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-(piperidin-1-ylmethyl)benzamide
CID 169097488
N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-(morpholin-4-ylmethyl)benzamide
CID 169097482
3-[6-[2-(4-acetylpiperazin-1-yl)ethoxy]-2-hydroxynaphthalene-1-carboximidoyl]piperidine-2,6-dione
CID 166648900
5-[2-(cyanomethyl)morpholin-4-yl]-N-[3-(difluoromethyl)-1-[4-[[(3S,4R)-4-[3-[3-(2,6-dioxopiperidine-3-carboximidoyl)-2-(methylamino)phenyl]prop-2-ynoxy]-3-fluoropiperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170025140
3-[4-[[4-(methylamino)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721242
1-[2-(2-bromo-5-methoxyphenyl)ethyl]-3,3-difluoropiperidine
CID 171934527
2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]aniline
CID 175107954

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (CID 176933242) is 3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is [H]/N=C(/c1cccc(CCN2CCCC(F)(F)C2)c1NC)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
The InChIKey is PZMAGQFMDDENQN-QJOMJCCJSA-N. The full InChI is InChI=1S/C20H26F2N4O2/c1-24-18-13(8-11-26-10-3-9-20(21,22)12-26)4-2-5-14(18)17(23)15-6-7-16(27)25-19(15)28/h2,4-5,15,23-24H,3,6-12H2,1H3,(H,25,27,28)/b23-17-.
What are the key properties of 3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?
3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione has a molecular weight of 392.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is sourced from PubChem (CID 176933242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).