(5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione

C19H25N3O6 — CID 7639986

IUPAC(5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
SMILESCCCCCC[C@@]1(C)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O
InChIInChI=1S/C19H25N3O6/c1-3-4-5-6-7-19(2)17(23)21(18(24)20-19)10-13-8-15(22(25)26)9-14-11-27-12-28-16(13)14/h8-9H,3-7,10-12H2,1-2H3,(H,20,24)/t19-/m1/s1
InChIKeyHXYXWTABJHYYNQ-LJQANCHMSA-N
MW391.42 g/mol
LogP3.24
Rot. Bonds8

About (5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione

(5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione (PubChem CID 7639986) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is (5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
PubChem CID7639986
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
SMILESCCCCCC[C@@]1(C)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O
InChIInChI=1S/C19H25N3O6/c1-3-4-5-6-7-19(2)17(23)21(18(24)20-19)10-13-8-15(22(25)26)9-14-11-27-12-28-16(13)14/h8-9H,3-7,10-12H2,1-2H3,(H,20,24)/t19-/m1/s1
InChIKeyHXYXWTABJHYYNQ-LJQANCHMSA-N
XLogP3.24
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 2105463
5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075626
5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 46633736
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 2667138
5-butyl-3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 55327606
5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 5033670
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 2428105
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55355616
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl N'-butylcarbamimidothioate
CID 8776233

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione (CID 7639986) is (5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione is CCCCCC[C@@]1(C)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O.
What is the InChIKey of (5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is HXYXWTABJHYYNQ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-3-4-5-6-7-19(2)17(23)21(18(24)20-19)10-13-8-15(22(25)26)9-14-11-27-12-28-16(13)14/h8-9H,3-7,10-12H2,1-2H3,(H,20,24)/t19-/m1/s1.
What are the key properties of (5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 391.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 7639986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).