[2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate

C21H27N3O6 — CID 9011116

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)N[C@](C)(CCC(C)C)C2=O)cc1
InChIInChI=1S/C21H27N3O6/c1-13(2)9-10-21(4)19(28)24(20(29)23-21)11-18(27)30-12-17(26)22-16-7-5-15(6-8-16)14(3)25/h5-8,13H,9-12H2,1-4H3,(H,22,26)(H,23,29)/t21-/m1/s1
InChIKeyHJRHMXMFOQPNGF-OAQYLSRUSA-N
MW417.46 g/mol
LogP2.12
Rot. Bonds9

About [2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate

[2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 9011116) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID9011116
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)N[C@](C)(CCC(C)C)C2=O)cc1
InChIInChI=1S/C21H27N3O6/c1-13(2)9-10-21(4)19(28)24(20(29)23-21)11-18(27)30-12-17(26)22-16-7-5-15(6-8-16)14(3)25/h5-8,13H,9-12H2,1-4H3,(H,22,26)(H,23,29)/t21-/m1/s1
InChIKeyHJRHMXMFOQPNGF-OAQYLSRUSA-N
XLogP2.12
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 42964362
2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 7180713
2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 4804619
ethyl 4-[[2-[2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxyacetyl]amino]benzoate
CID 7794040
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 9011112
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 9010817
[2-(cyclopentylamino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 9011087
N-[4-(difluoromethoxy)phenyl]-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4804583
N-(4-cyanophenyl)-2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2084582
N-(3,4-dimethylphenyl)-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4804618
N-[4-[2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetyl]phenyl]benzamide
CID 7487271
N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4804611

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate (CID 9011116) is [2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate is CC(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)N[C@](C)(CCC(C)C)C2=O)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is HJRHMXMFOQPNGF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-13(2)9-10-21(4)19(28)24(20(29)23-21)11-18(27)30-12-17(26)22-16-7-5-15(6-8-16)14(3)25/h5-8,13H,9-12H2,1-4H3,(H,22,26)(H,23,29)/t21-/m1/s1.
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate?
[2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 417.46 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 9011116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).