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

C22H32N4O3 — CID 46364615

IUPACN-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
SMILESCCC(C)NC(=O)N1CCC(N2CCN(Cc3ccc(C)cc3)C(=O)C2=O)CC1
InChIInChI=1S/C22H32N4O3/c1-4-17(3)23-22(29)24-11-9-19(10-12-24)26-14-13-25(20(27)21(26)28)15-18-7-5-16(2)6-8-18/h5-8,17,19H,4,9-15H2,1-3H3,(H,23,29)
InChIKeyOEFPZNWLYPUOLX-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.14
Rot. Bonds5

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

N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide (PubChem CID 46364615) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
PubChem CID46364615
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC NameN-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
SMILESCCC(C)NC(=O)N1CCC(N2CCN(Cc3ccc(C)cc3)C(=O)C2=O)CC1
InChIInChI=1S/C22H32N4O3/c1-4-17(3)23-22(29)24-11-9-19(10-12-24)26-14-13-25(20(27)21(26)28)15-18-7-5-16(2)6-8-18/h5-8,17,19H,4,9-15H2,1-3H3,(H,23,29)
InChIKeyOEFPZNWLYPUOLX-UHFFFAOYSA-N
XLogP2.14
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 53009375
N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 93060584
4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 53098565
ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate
CID 53094534
N-(2,4-difluorophenyl)-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53094546
1-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-[(4-methylphenyl)methyl]piperazine-2,3-dione
CID 53053317
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
4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 95092853
N-(4-methoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 53098532
N-(2-ethoxyphenyl)-4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 53098535
N-butan-2-yl-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113104308

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide (CID 46364615) is N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide is CCC(C)NC(=O)N1CCC(N2CCN(Cc3ccc(C)cc3)C(=O)C2=O)CC1.
What is the InChIKey of N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
The InChIKey is OEFPZNWLYPUOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-4-17(3)23-22(29)24-11-9-19(10-12-24)26-14-13-25(20(27)21(26)28)15-18-7-5-16(2)6-8-18/h5-8,17,19H,4,9-15H2,1-3H3,(H,23,29).
What are the key properties of N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 46364615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).