4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile

C19H15N3O4 — CID 7692013

IUPAC4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C19H15N3O4/c1-19(14-6-7-15-16(8-14)26-11-25-15)17(23)22(18(24)21-19)10-13-4-2-12(9-20)3-5-13/h2-8H,10-11H2,1H3,(H,21,24)/t19-/m1/s1
InChIKeyBKUVSYMNSILIGS-LJQANCHMSA-N
MW349.35 g/mol
LogP2.25
Rot. Bonds3

About 4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile

4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 7692013) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
PubChem CID7692013
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C19H15N3O4/c1-19(14-6-7-15-16(8-14)26-11-25-15)17(23)22(18(24)21-19)10-13-4-2-12(9-20)3-5-13/h2-8H,10-11H2,1H3,(H,21,24)/t19-/m1/s1
InChIKeyBKUVSYMNSILIGS-LJQANCHMSA-N
XLogP2.25
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.25
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

(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7359271
5-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17400223
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 17397810
4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 8659248
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 7692101
5-(1,3-benzodioxol-5-yl)-3-[(3-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17450276
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione
CID 16610811
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 25437321
4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 5010389
4-[[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2089145
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180260

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile (CID 7692013) is 4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile is C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is BKUVSYMNSILIGS-LJQANCHMSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-19(14-6-7-15-16(8-14)26-11-25-15)17(23)22(18(24)21-19)10-13-4-2-12(9-20)3-5-13/h2-8H,10-11H2,1H3,(H,21,24)/t19-/m1/s1.
What are the key properties of 4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 349.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 7692013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).