ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate

C21H25N3O6 — CID 7800605

IUPACethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1C(=O)C(=O)N([C@@H]2CCCC[C@H]2C)C1=O
InChIInChI=1S/C21H25N3O6/c1-3-30-20(28)14-9-5-6-10-15(14)22-17(25)12-23-18(26)19(27)24(21(23)29)16-11-7-4-8-13(16)2/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3,(H,22,25)/t13-,16-/m1/s1
InChIKeyMXEGTKQTXXLFFA-CZUORRHYSA-N
MW415.45 g/mol
LogP2.17
Rot. Bonds6

About ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 7800605) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID7800605
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Nameethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1C(=O)C(=O)N([C@@H]2CCCC[C@H]2C)C1=O
InChIInChI=1S/C21H25N3O6/c1-3-30-20(28)14-9-5-6-10-15(14)22-17(25)12-23-18(26)19(27)24(21(23)29)16-11-7-4-8-13(16)2/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3,(H,22,25)/t13-,16-/m1/s1
InChIKeyMXEGTKQTXXLFFA-CZUORRHYSA-N
XLogP2.17
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.17
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'}

Analyze ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(2-bromophenyl)-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 39951715
2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 7800406
2-[[2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]-N-(3-methylphenyl)benzamide
CID 40842843
2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-phenylacetamide
CID 7800483
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-(2,4-dimethylphenyl)-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800530
N-(2,4-dimethylphenyl)-2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800531
N-(5-chloro-2-methylphenyl)-2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800369
N-(4-acetamidophenyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800665
methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 7800548
N-[(2-fluorophenyl)carbamoyl]-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7799936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 7800605) is ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1C(=O)C(=O)N([C@@H]2CCCC[C@H]2C)C1=O.
What is the InChIKey of ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is MXEGTKQTXXLFFA-CZUORRHYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-3-30-20(28)14-9-5-6-10-15(14)22-17(25)12-23-18(26)19(27)24(21(23)29)16-11-7-4-8-13(16)2/h5-6,9-10,13,16H,3-4,7-8,11-12H2,1-2H3,(H,22,25)/t13-,16-/m1/s1.
What are the key properties of ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 415.45 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7800605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).