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

C21H19N3O5 — CID 51951234

IUPAC3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
SMILESC[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCOc2cccc(C#N)c2)C1=O
InChIInChI=1S/C21H19N3O5/c1-21(11-14-5-6-17-18(10-14)29-13-28-17)19(25)24(20(26)23-21)7-8-27-16-4-2-3-15(9-16)12-22/h2-6,9-10H,7-8,11,13H2,1H3,(H,23,26)/t21-/m1/s1
InChIKeyKNSGBBWVUDCHOS-OAQYLSRUSA-N
MW393.40 g/mol
LogP2.22
Rot. Bonds6

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

3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile (PubChem CID 51951234) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
PubChem CID51951234
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
SMILESC[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCOc2cccc(C#N)c2)C1=O
InChIInChI=1S/C21H19N3O5/c1-21(11-14-5-6-17-18(10-14)29-13-28-17)19(25)24(20(26)23-21)7-8-27-16-4-2-3-15(9-16)12-22/h2-6,9-10H,7-8,11,13H2,1H3,(H,23,26)/t21-/m1/s1
InChIKeyKNSGBBWVUDCHOS-OAQYLSRUSA-N
XLogP2.22
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.22
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

4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 8659248
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 46615794
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
butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8659819
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 8659250
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-(quinolin-8-ylmethyl)imidazolidine-2,4-dione
CID 51294095
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8677214
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 8659273
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 8659323
2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-phenoxyphenyl)acetamide
CID 41188241
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1-cyanocyclohexyl)acetamide
CID 8660038

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile (CID 51951234) is 3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile is C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCOc2cccc(C#N)c2)C1=O.
What is the InChIKey of 3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is KNSGBBWVUDCHOS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-21(11-14-5-6-17-18(10-14)29-13-28-17)19(25)24(20(26)23-21)7-8-27-16-4-2-3-15(9-16)12-22/h2-6,9-10H,7-8,11,13H2,1H3,(H,23,26)/t21-/m1/s1.
What are the key properties of 3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile?
3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile has a molecular weight of 393.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 51951234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).