[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate

C18H20N4O5 — CID 7708478

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
SMILESCN(CCC#N)C(=O)COC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O
InChIInChI=1S/C18H20N4O5/c1-18(13-7-4-3-5-8-13)16(25)22(17(26)20-18)11-15(24)27-12-14(23)21(2)10-6-9-19/h3-5,7-8H,6,10-12H2,1-2H3,(H,20,26)/t18-/m0/s1
InChIKeyRCIZNYAZBSXBKL-SFHVURJKSA-N
MW372.38 g/mol
LogP0.37
Rot. Bonds7

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate (PubChem CID 7708478) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
PubChem CID7708478
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
SMILESCN(CCC#N)C(=O)COC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O
InChIInChI=1S/C18H20N4O5/c1-18(13-7-4-3-5-8-13)16(25)22(17(26)20-18)11-15(24)27-12-14(23)21(2)10-6-9-19/h3-5,7-8H,6,10-12H2,1-2H3,(H,20,26)/t18-/m0/s1
InChIKeyRCIZNYAZBSXBKL-SFHVURJKSA-N
XLogP0.37
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708935
N-(2-cyanoethyl)-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-phenylacetamide
CID 46642421
[2-(N-ethylanilino)-2-oxoethyl] 2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 47093930
N-(2-cyanoethyl)-2-[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 94806174
N-(2-cyanoethyl)-N-methyl-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43011043
(3,3-dimethyl-2-oxobutyl) 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708910
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708839
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7709342
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955473
(2-oxo-2-piperidin-1-ylethyl) 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7709372
N,N-bis(2-cyanoethyl)-2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 42990251
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708470

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate (CID 7708478) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate is CN(CCC#N)C(=O)COC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?
The InChIKey is RCIZNYAZBSXBKL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-18(13-7-4-3-5-8-13)16(25)22(17(26)20-18)11-15(24)27-12-14(23)21(2)10-6-9-19/h3-5,7-8H,6,10-12H2,1-2H3,(H,20,26)/t18-/m0/s1.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate has a molecular weight of 372.38 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate is sourced from PubChem (CID 7708478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).