N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide

C16H16BrN3O4 — CID 7807257

IUPACN-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C)c2ccccc2Br)C1=O
InChIInChI=1S/C16H16BrN3O4/c1-3-8-19-14(22)15(23)20(16(19)24)9-13(21)18-10(2)11-6-4-5-7-12(11)17/h3-7,10H,1,8-9H2,2H3,(H,18,21)/t10-/m1/s1
InChIKeyOIMSAXUQYIZYJF-SNVBAGLBSA-N
MW394.23 g/mol
LogP1.60
Rot. Bonds6

About N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide

N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide (PubChem CID 7807257) has the molecular formula C16H16BrN3O4 and a molecular weight of 394.23 g/mol. Its IUPAC name is N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
PubChem CID7807257
Molecular FormulaC16H16BrN3O4
Molecular Weight394.23 g/mol
Exact Mass393.03
IUPAC NameN-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
SMILESC=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C)c2ccccc2Br)C1=O
InChIInChI=1S/C16H16BrN3O4/c1-3-8-19-14(22)15(23)20(16(19)24)9-13(21)18-10(2)11-6-4-5-7-12(11)17/h3-7,10H,1,8-9H2,2H3,(H,18,21)/t10-/m1/s1
InChIKeyOIMSAXUQYIZYJF-SNVBAGLBSA-N
XLogP1.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(2-bromophenyl)ethyl]-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756670
N-(3-methyl-1-phenylbutyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 51190609
N-[(2S)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 95328464
N-[(2R)-3,3-dimethylbutan-2-yl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 95328465
N-[1-(2-bromophenyl)ethyl]-2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24544712
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8759838
N-(2-methylsulfanylphenyl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 7807482
N-[1-(2-bromophenyl)ethyl]-4-hydroxybutanamide
CID 79204955
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetamide
CID 7887038
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369275
3-amino-N-[1-(2-bromophenyl)ethyl]butanamide
CID 60837651
N-[1-(2-bromophenyl)ethyl]-4-hydroxypentanamide
CID 79205047

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The IUPAC name of N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide (CID 7807257) is N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide is C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](C)c2ccccc2Br)C1=O.
What is the InChIKey of N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
The InChIKey is OIMSAXUQYIZYJF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16BrN3O4/c1-3-8-19-14(22)15(23)20(16(19)24)9-13(21)18-10(2)11-6-4-5-7-12(11)17/h3-7,10H,1,8-9H2,2H3,(H,18,21)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide?
N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide has a molecular weight of 394.23 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide is sourced from PubChem (CID 7807257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).