N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide

C31H35N3O4 — CID 23888664

IUPACN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C31H35N3O4/c1-20(35)32-25-7-9-26(10-8-25)34-28(36)16-27(29(34)37)33(12-11-21-5-3-2-4-6-21)30(38)31-17-22-13-23(18-31)15-24(14-22)19-31/h2-10,22-24,27H,11-19H2,1H3,(H,32,35)
InChIKeyVXBDTDRSYKWFMC-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.56
Rot. Bonds7

About N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide (PubChem CID 23888664) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide
PubChem CID23888664
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC NameN-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide
SMILESCC(=O)Nc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C31H35N3O4/c1-20(35)32-25-7-9-26(10-8-25)34-28(36)16-27(29(34)37)33(12-11-21-5-3-2-4-6-21)30(38)31-17-22-13-23(18-31)15-24(14-22)19-31/h2-10,22-24,27H,11-19H2,1H3,(H,32,35)
InChIKeyVXBDTDRSYKWFMC-UHFFFAOYSA-N
XLogP4.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.56
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

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)cyclohexanecarboxamide
CID 23971077
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-phenylethyl)acetamide
CID 3109144
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25034733
N-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]adamantane-1-carboxamide
CID 25049308
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(3-chlorophenyl)ethyl]-2-methylbenzamide
CID 23803578
N-[4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)sulfamoyl]phenyl]acetamide
CID 23970660
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 23915042
methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate
CID 98123326
N-[(4-fluorophenyl)methyl]-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
CID 23774596
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 25049291
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-benzyl-4-methoxybenzamide
CID 23972483
3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea
CID 51434028

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide?
The IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide (CID 23888664) is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide?
The canonical SMILES for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide is CC(=O)Nc1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1.
What is the InChIKey of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide?
The InChIKey is VXBDTDRSYKWFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-20(35)32-25-7-9-26(10-8-25)34-28(36)16-27(29(34)37)33(12-11-21-5-3-2-4-6-21)30(38)31-17-22-13-23(18-31)15-24(14-22)19-31/h2-10,22-24,27H,11-19H2,1H3,(H,32,35).
What are the key properties of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide?
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide is sourced from PubChem (CID 23888664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).