4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide

C25H29N3O3 — CID 53135499

IUPAC4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C4CCCC4)C(=O)C3=O)cc2)cc1C
InChIInChI=1S/C25H29N3O3/c1-17-7-12-21(15-18(17)2)26-23(29)20-10-8-19(9-11-20)16-27-13-14-28(25(31)24(27)30)22-5-3-4-6-22/h7-12,15,22H,3-6,13-14,16H2,1-2H3,(H,26,29)
InChIKeyPNYSKODVLXYDHY-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.67
Rot. Bonds5

About 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide

4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide (PubChem CID 53135499) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide
PubChem CID53135499
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C4CCCC4)C(=O)C3=O)cc2)cc1C
InChIInChI=1S/C25H29N3O3/c1-17-7-12-21(15-18(17)2)26-23(29)20-10-8-19(9-11-20)16-27-13-14-28(25(31)24(27)30)22-5-3-4-6-22/h7-12,15,22H,3-6,13-14,16H2,1-2H3,(H,26,29)
InChIKeyPNYSKODVLXYDHY-UHFFFAOYSA-N
XLogP3.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.67
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-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 95092853
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 53135438
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 44530055
N-(3,4-dimethylphenyl)-4-[4-(2-methoxyethyl)-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 20955487
1-cyclopentyl-4-[[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]methyl]piperazine-2,3-dione
CID 95092851
ethyl 4-[[4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carbonyl]amino]benzoate
CID 53094534
4-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-(4-bromo-3-methylphenyl)benzamide
CID 92721654
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
CID 51580621
N-(4-methyl-3-sulfamoylphenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 27708025
4-(cyanomethyl)-N-(3,4-dimethylphenyl)benzamide
CID 82179426
4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 53009375
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 99949801

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide?
The IUPAC name of 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide (CID 53135499) is 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide.
What is the SMILES notation for 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide?
The canonical SMILES for 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C4CCCC4)C(=O)C3=O)cc2)cc1C.
What is the InChIKey of 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide?
The InChIKey is PNYSKODVLXYDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-7-12-21(15-18(17)2)26-23(29)20-10-8-19(9-11-20)16-27-13-14-28(25(31)24(27)30)22-5-3-4-6-22/h7-12,15,22H,3-6,13-14,16H2,1-2H3,(H,26,29).
What are the key properties of 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide?
4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide has a molecular weight of 419.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide is sourced from PubChem (CID 53135499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).