5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile

C19H17N3O3 — CID 99697015

IUPAC5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)cc1C#N
InChIInChI=1S/C19H17N3O3/c1-25-17-8-7-14(9-15(17)11-20)12-22-18(23)16(21-19(22)24)10-13-5-3-2-4-6-13/h2-9,16H,10,12H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeySDYLJJQOVBJTOA-INIZCTEOSA-N
MW335.36 g/mol
LogP2.23
Rot. Bonds5

About 5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile

5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 99697015) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID99697015
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)cc1C#N
InChIInChI=1S/C19H17N3O3/c1-25-17-8-7-14(9-15(17)11-20)12-22-18(23)16(21-19(22)24)10-13-5-3-2-4-6-13/h2-9,16H,10,12H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeySDYLJJQOVBJTOA-INIZCTEOSA-N
XLogP2.23
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dioxo-4-propylimidazolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344315
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile
CID 167785709
3-benzyl-5-(naphthalen-2-ylmethyl)imidazolidine-2,4-dione
CID 16660602
5-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344224
(5R)-5-benzyl-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
CID 11674231
N-benzyl-3-[(4S)-1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 75491960
2-[(4R)-4-benzyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 2602148
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
3-[(3-bromo-4-methoxyphenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 60673988
5-benzyl-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
CID 110186788
5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344387

Frequently Asked Questions

What is the IUPAC name of 5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile (CID 99697015) is 5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile is COc1ccc(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)cc1C#N.
What is the InChIKey of 5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is SDYLJJQOVBJTOA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-25-17-8-7-14(9-15(17)11-20)12-22-18(23)16(21-19(22)24)10-13-5-3-2-4-6-13/h2-9,16H,10,12H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of 5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile?
5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 335.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 99697015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).