5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione

C20H19N3O6 — CID 86804914

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione
SMILESCC1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C20H19N3O6/c1-20(11-14-4-7-16-17(10-14)29-12-28-16)18(24)22(19(25)21-20)9-8-13-2-5-15(6-3-13)23(26)27/h2-7,10H,8-9,11-12H2,1H3,(H,21,25)
InChIKeyDUTWVELJLMFZNQ-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.42
Rot. Bonds6

About 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione

5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione (PubChem CID 86804914) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione
PubChem CID86804914
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione
SMILESCC1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C20H19N3O6/c1-20(11-14-4-7-16-17(10-14)29-12-28-16)18(24)22(19(25)21-20)9-8-13-2-5-15(6-3-13)23(26)27/h2-7,10H,8-9,11-12H2,1H3,(H,21,25)
InChIKeyDUTWVELJLMFZNQ-UHFFFAOYSA-N
XLogP2.42
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
3-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
CID 31577649
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180260
4-[[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 8659248
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 17397810
3-[2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]benzonitrile
CID 51951234
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-3-[(2,4-dichlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 8659273
(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
(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8659310
butyl 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8659819
2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 8659323

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione (CID 86804914) is 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione is CC1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione?
The InChIKey is DUTWVELJLMFZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-20(11-14-4-7-16-17(10-14)29-12-28-16)18(24)22(19(25)21-20)9-8-13-2-5-15(6-3-13)23(26)27/h2-7,10H,8-9,11-12H2,1H3,(H,21,25).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione?
5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione has a molecular weight of 397.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[2-(4-nitrophenyl)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 86804914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).