4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide

C21H30N4O3 — CID 53009375

IUPAC4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCc1ccc(CN2CCN(C3CCN(C(=O)NC(C)C)CC3)C(=O)C2=O)cc1
InChIInChI=1S/C21H30N4O3/c1-15(2)22-21(28)23-10-8-18(9-11-23)25-13-12-24(19(26)20(25)27)14-17-6-4-16(3)5-7-17/h4-7,15,18H,8-14H2,1-3H3,(H,22,28)
InChIKeyBGVJDKQDXKLSFD-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.75
Rot. Bonds4

About 4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide

4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide (PubChem CID 53009375) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
PubChem CID53009375
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
SMILESCc1ccc(CN2CCN(C3CCN(C(=O)NC(C)C)CC3)C(=O)C2=O)cc1
InChIInChI=1S/C21H30N4O3/c1-15(2)22-21(28)23-10-8-18(9-11-23)25-13-12-24(19(26)20(25)27)14-17-6-4-16(3)5-7-17/h4-7,15,18H,8-14H2,1-3H3,(H,22,28)
InChIKeyBGVJDKQDXKLSFD-UHFFFAOYSA-N
XLogP1.75
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide with MolForge

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Related Compounds

N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 46364615
4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 53098565
N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 93060584
N-(2,4-difluorophenyl)-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53094546
ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate
CID 53094534
1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
CID 53053317
4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 95092853
N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53029113
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(5-chloro-2-methylphenyl)piperidine-1-carboxamide
CID 53030710
N-(4-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 53098532
1-cyclopentyl-4-[[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]methyl]piperazine-2,3-dione
CID 95092851
tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
CID 46344020

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide (CID 53009375) is 4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide is Cc1ccc(CN2CCN(C3CCN(C(=O)NC(C)C)CC3)C(=O)C2=O)cc1.
What is the InChIKey of 4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide?
The InChIKey is BGVJDKQDXKLSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-15(2)22-21(28)23-10-8-18(9-11-23)25-13-12-24(19(26)20(25)27)14-17-6-4-16(3)5-7-17/h4-7,15,18H,8-14H2,1-3H3,(H,22,28).
What are the key properties of 4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide?
4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide is sourced from PubChem (CID 53009375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).