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

C20H17N3O4 — CID 8659248

IUPAC4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C20H17N3O4/c1-20(9-15-6-7-16-17(8-15)27-12-26-16)18(24)23(19(25)22-20)11-14-4-2-13(10-21)3-5-14/h2-8H,9,11-12H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyAFXMKMZBDSXFBJ-FQEVSTJZSA-N
MW363.37 g/mol
LogP2.34
Rot. Bonds4

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

4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile (PubChem CID 8659248) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
PubChem CID8659248
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
SMILESC[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O
InChIInChI=1S/C20H17N3O4/c1-20(9-15-6-7-16-17(8-15)27-12-26-16)18(24)23(19(25)22-20)11-14-4-2-13(10-21)3-5-14/h2-8H,9,11-12H2,1H3,(H,22,25)/t20-/m0/s1
InChIKeyAFXMKMZBDSXFBJ-FQEVSTJZSA-N
XLogP2.34
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.34
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-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 8659250
4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7692013
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 8659273
3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
CID 51951234
3-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
CID 31577649
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione
CID 86804914
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(quinolin-8-ylmethyl)imidazolidine-2,4-dione
CID 51294095
3-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 42948966
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1-cyanocyclohexyl)acetamide
CID 8660038
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 40834546
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]imidazolidine-2,4-dione
CID 8659528
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile (CID 8659248) is 4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile is C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
The InChIKey is AFXMKMZBDSXFBJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-20(9-15-6-7-16-17(8-15)27-12-26-16)18(24)23(19(25)22-20)11-14-4-2-13(10-21)3-5-14/h2-8H,9,11-12H2,1H3,(H,22,25)/t20-/m0/s1.
What are the key properties of 4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile?
4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile has a molecular weight of 363.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8659248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).