2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide

C21H18N4O5 — CID 8956082

IUPAC2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESC[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O
InChIInChI=1S/C21H18N4O5/c1-21(14-4-7-16-17(10-14)30-12-29-16)19(27)25(20(28)24-21)11-18(26)23-15-5-2-13(3-6-15)8-9-22/h2-7,10H,8,11-12H2,1H3,(H,23,26)(H,24,28)/t21-/m0/s1
InChIKeyXCSTUEMXYAABMY-NRFANRHFSA-N
MW406.40 g/mol
LogP1.89
Rot. Bonds5

About 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide

2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide (PubChem CID 8956082) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide
PubChem CID8956082
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESC[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O
InChIInChI=1S/C21H18N4O5/c1-21(14-4-7-16-17(10-14)30-12-29-16)19(27)25(20(28)24-21)11-18(26)23-15-5-2-13(3-6-15)8-9-22/h2-7,10H,8,11-12H2,1H3,(H,23,26)(H,24,28)/t21-/m0/s1
InChIKeyXCSTUEMXYAABMY-NRFANRHFSA-N
XLogP1.89
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 7692101
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40957183
4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzamide
CID 7692089
methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 92786608
ethyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 92786666
ethyl 4-[[2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 92786665
N-[4-(cyanomethyl)phenyl]-2-(4-methyl-2,5-dioxo-4-thiophen-3-ylimidazolidin-1-yl)acetamide
CID 51132308
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2127023
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-ethylacetamide
CID 40931059
N-[4-(cyanomethyl)phenyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 7995035
2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 4841971
2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7962305

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide?
The IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide (CID 8956082) is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide is C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C1=O.
What is the InChIKey of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide?
The InChIKey is XCSTUEMXYAABMY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-21(14-4-7-16-17(10-14)30-12-29-16)19(27)25(20(28)24-21)11-18(26)23-15-5-2-13(3-6-15)8-9-22/h2-7,10H,8,11-12H2,1H3,(H,23,26)(H,24,28)/t21-/m0/s1.
What are the key properties of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide?
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide has a molecular weight of 406.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide is sourced from PubChem (CID 8956082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).