2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide

C18H20N4O6 — CID 7800668

IUPAC2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESC[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H20N4O6/c1-11-4-2-3-5-14(11)21-17(25)16(24)20(18(21)26)10-15(23)19-12-6-8-13(9-7-12)22(27)28/h6-9,11,14H,2-5,10H2,1H3,(H,19,23)/t11-,14+/m1/s1
InChIKeyKJKPRYWDMKHCJH-RISCZKNCSA-N
MW388.38 g/mol
LogP1.90
Rot. Bonds5

About 2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide

2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 7800668) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide
PubChem CID7800668
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESC[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H20N4O6/c1-11-4-2-3-5-14(11)21-17(25)16(24)20(18(21)26)10-15(23)19-12-6-8-13(9-7-12)22(27)28/h6-9,11,14H,2-5,10H2,1H3,(H,19,23)/t11-,14+/m1/s1
InChIKeyKJKPRYWDMKHCJH-RISCZKNCSA-N
XLogP1.90
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 7800627
N-(4-acetamidophenyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800665
2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-phenylacetamide
CID 7800483
N-(2-fluoro-5-nitrophenyl)-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800674
methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 7800548
N-(3,4-dichlorophenyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800329
1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 7800254
N-(3-fluoro-4-methylphenyl)-2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7799767
N-(1,3-benzodioxol-5-yl)-2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800454
N-(2,6-dimethylphenyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800366
N-(2,6-dimethylphenyl)-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800363
N-methyl-2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800024

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide (CID 7800668) is 2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide is C[C@@H]1CCCC[C@@H]1N1C(=O)C(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is KJKPRYWDMKHCJH-RISCZKNCSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-11-4-2-3-5-14(11)21-17(25)16(24)20(18(21)26)10-15(23)19-12-6-8-13(9-7-12)22(27)28/h6-9,11,14H,2-5,10H2,1H3,(H,19,23)/t11-,14+/m1/s1.
What are the key properties of 2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide?
2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 388.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 7800668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).