(4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C18H21N3O4 — CID 9485771

IUPAC(4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@@]1(C)NC(=O)N(CC(=O)OCc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C18H21N3O4/c1-3-4-9-18(2)16(23)21(17(24)20-18)11-15(22)25-12-14-7-5-13(10-19)6-8-14/h5-8H,3-4,9,11-12H2,1-2H3,(H,20,24)/t18-/m1/s1
InChIKeyVUICSKBDRDETJU-GOSISDBHSA-N
MW343.38 g/mol
LogP2.10
Rot. Bonds7

About (4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

(4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 9485771) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID9485771
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@@]1(C)NC(=O)N(CC(=O)OCc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C18H21N3O4/c1-3-4-9-18(2)16(23)21(17(24)20-18)11-15(22)25-12-14-7-5-13(10-19)6-8-14/h5-8H,3-4,9,11-12H2,1-2H3,(H,20,24)/t18-/m1/s1
InChIKeyVUICSKBDRDETJU-GOSISDBHSA-N
XLogP2.10
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-cyanophenyl)methyl 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 31628683
(3-cyanophenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 31628687
[4-[[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetyl]oxymethyl]phenyl]methyl 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 42967491
(4-phenylphenyl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7794225
(4-bromo-2-fluorophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487016
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9485844
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487087
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487111
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(4S)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487155
benzyl 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617485
N-(4-cyanophenyl)-2-[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2084582
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486359

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of (4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 9485771) is (4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for (4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CCCC[C@@]1(C)NC(=O)N(CC(=O)OCc2ccc(C#N)cc2)C1=O.
What is the InChIKey of (4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is VUICSKBDRDETJU-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-4-9-18(2)16(23)21(17(24)20-18)11-15(22)25-12-14-7-5-13(10-19)6-8-14/h5-8H,3-4,9,11-12H2,1-2H3,(H,20,24)/t18-/m1/s1.
What are the key properties of (4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
(4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 343.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 9485771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).